GENERAL INFO
Title:
penfluten_CONF134_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/250923
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H24FN3O
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:
-1040.03267247
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3144
2.0090
-3.2456
4.0370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.4436
-140.9952
-136.8377
-8.3255
10.5387
3.4504
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1040.03267247
Eh
Zero-point correction
0.394930
Eh
Thermal correction to Energy
0.418816
Eh
Thermal correction to Enthalpy
0.419760
Eh
Thermal correction to Gibbs Free Energy
0.339453
Eh
Sum of electronic and zero-point Energies
-1039.637742
Eh
Sum of electronic and thermal Energies
-1039.613856
Eh
Sum of electronic and thermal Enthalpies
-1039.612912
Eh
Sum of electronic and thermal Free Energies
-1039.693220
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.9515
23.1317
26.7793
39.9104
60.7323
67.1360
70.4402
96.1582
108.1741
122.0820
124.1309
154.5521
168.4658
181.6619
214.8857
227.4487
230.2213
244.7645
252.7035
259.5982
269.1506
281.0077
288.2342
323.9756
326.0415
363.8564
374.3194
402.0129
422.3790
448.9609
459.1713
461.5317
500.1176
539.7905
548.1300
579.2649
593.5329
597.8737
630.6984
643.5360
670.6635
686.1362
741.6344
755.9729
770.1771
779.1782
825.1017
840.1570
869.4854
891.4481
900.3143
917.5042
941.8286
947.6146
966.1078
968.2451
972.8060
997.1490
1015.9513
1025.7183
1052.9381
1059.9307
1062.4777
1067.6629
1099.3557
1111.9773
1119.2002
1132.1123
1146.2830
1175.4191
1181.7722
1193.3497
1193.8415
1216.7063
1246.8716
1264.3266
1271.7432
1297.6396
1308.8338
1322.2528
1332.9776
1350.6832
1372.8426
1385.8758
1403.3041
1406.3923
1410.6742
1413.4572
1426.5649
1428.3858
1454.5306
1468.6785
1469.5868
1479.1034
1481.3334
1482.4487
1490.7694
1495.4501
1501.3136
1501.7633
1505.5174
1507.7228
1508.6539
1516.8494
1521.5631
1542.3541
1567.9155
1607.2365
1622.2631
1642.1756
1724.7859
2983.4429
3001.2817
3008.5754
3017.2172
3020.7526
3033.9359
3043.7124
3050.4139
3066.1262
3069.2907
3073.3365
3079.0006
3089.4619
3102.1605
3118.7345
3120.7674
3121.1522
3126.1665
3148.2435
3158.4913
3164.9990
3176.2860
3188.7819
3617.4418
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3144
2.0090
-3.2456
4.0370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.4436
-140.9952
-136.8377
-8.3256
10.5387
3.4504
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1040.03267247
Eh
Energy
Value
Units
HF
-1040.0326725
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3144
2.0090
-3.2456
4.0370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.4436
-140.9952
-136.8377
-8.3255
10.5387
3.4504
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1040.03267247
Eh
Energy
Value
Units
HF
-1040.0326725
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3144
2.0090
-3.2456
4.0370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.4436
-140.9952
-136.8377
-8.3255
10.5387
3.4504
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1040.10223998
Eh
Energy
Value
Units
HF
-1040.10224
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3195
2.0024
-3.2089
4.0060
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.6311
-140.7081
-136.6681
-8.0635
10.4266
3.2992
Report data
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