GENERAL INFO
Title:
isoflucypram_CONF56_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/249308
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H21ClF3N3O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978898
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5612
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978898
Eh
Zero-point correction
0.377016
Eh
Thermal correction to Energy
0.403643
Eh
Thermal correction to Enthalpy
0.404587
Eh
Thermal correction to Gibbs Free Energy
0.316523
Eh
Sum of electronic and zero-point Energies
-1735.882773
Eh
Sum of electronic and thermal Energies
-1735.856146
Eh
Sum of electronic and thermal Enthalpies
-1735.855202
Eh
Sum of electronic and thermal Free Energies
-1735.943266
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0363
20.3743
25.8721
34.9848
49.6479
55.5351
59.3483
64.7762
72.3957
84.0438
110.1685
124.6654
130.1718
145.2248
158.2239
170.6557
178.6438
194.6923
205.9940
230.3128
245.5069
253.4226
266.8884
277.7733
284.2405
306.2672
325.2292
349.9779
372.9514
395.6029
401.1486
408.8663
438.7271
455.1968
470.7605
483.0497
524.8400
541.4868
557.7233
566.8905
600.1947
632.8975
645.7801
651.2203
665.4813
673.5607
698.9070
734.6395
778.1845
786.1403
797.9726
812.1525
839.2517
845.9762
854.7973
883.1272
907.0021
921.1641
931.5739
941.1133
942.1647
953.4846
967.0712
977.3529
996.0236
1021.1400
1049.7156
1061.0200
1074.2465
1083.3096
1089.9717
1100.5059
1111.4731
1123.8936
1135.1602
1137.8771
1146.1369
1154.5959
1186.4742
1196.0360
1199.1592
1205.8755
1218.0624
1237.4782
1252.1379
1286.9845
1302.9153
1309.2219
1323.5473
1347.1751
1361.3689
1372.3963
1376.0209
1387.2689
1399.9907
1404.6624
1423.4341
1429.8277
1434.8828
1445.3632
1463.3659
1467.0412
1482.6111
1487.7306
1494.2008
1501.9339
1502.7599
1505.3103
1506.8798
1512.2489
1520.6699
1523.4006
1553.9995
1605.7001
1616.2470
1632.3247
1681.3363
3018.7424
3023.8720
3054.1449
3072.7546
3081.7678
3090.2164
3091.8108
3096.4680
3107.6294
3120.4319
3124.1379
3125.7962
3128.3113
3133.2638
3141.5081
3152.6362
3168.8107
3190.3678
3198.0870
3207.7886
3222.7589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5612
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978898
Eh
Energy
Value
Units
HF
-1736.259789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5612
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.25978898
Eh
Energy
Value
Units
HF
-1736.259789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2425
-3.7858
5.0146
7.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.5612
-167.6812
-158.1278
-8.7764
-15.4401
2.3402
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.34939943
Eh
Energy
Value
Units
HF
-1736.3493994
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1584
-3.7860
4.8860
6.9413
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.6102
-167.2129
-157.8748
-8.4966
-15.0465
2.3824
Report data
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