GENERAL INFO
Title:
flutianil_CONF6_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275994
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H14F4N2OS2
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:
-2113.35864159
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6381
1.1363
5.3113
6.0383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.2276
-175.5213
-179.4485
-0.2444
8.3333
-9.5508
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.35864159
Eh
Zero-point correction
0.296335
Eh
Thermal correction to Energy
0.321878
Eh
Thermal correction to Enthalpy
0.322822
Eh
Thermal correction to Gibbs Free Energy
0.237800
Eh
Sum of electronic and zero-point Energies
-2113.062306
Eh
Sum of electronic and thermal Energies
-2113.036763
Eh
Sum of electronic and thermal Enthalpies
-2113.035819
Eh
Sum of electronic and thermal Free Energies
-2113.120842
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6618
21.4604
28.8522
42.5490
50.8316
56.3057
68.0046
84.6641
98.2988
103.9224
110.1869
130.5060
141.1558
151.8141
180.6102
192.5851
203.1637
220.6425
241.9726
261.2753
278.0992
283.5947
295.1601
306.4033
330.0769
363.0438
376.0062
398.9361
408.2955
421.1696
436.4019
450.9217
495.3268
505.6935
516.2950
524.7519
542.7199
549.2743
559.1050
574.1808
578.4214
588.7783
623.0328
631.7161
643.0270
654.9718
688.2528
701.5109
724.9275
754.6703
758.6062
761.6874
778.8591
820.2890
835.1609
861.5893
863.5143
898.6447
913.9870
916.1733
953.1238
958.5496
993.2868
996.4058
1029.2663
1043.0051
1051.3332
1068.5320
1077.3746
1080.6942
1086.8990
1114.0765
1135.4896
1145.8077
1165.8591
1174.7140
1186.1743
1195.9856
1207.1780
1226.4318
1236.4864
1245.9612
1269.1139
1284.6140
1295.7397
1304.9451
1319.6900
1335.2769
1335.6189
1344.3984
1416.1280
1427.7187
1473.3304
1486.0210
1492.6062
1502.8155
1507.6171
1515.5771
1517.6363
1530.2756
1557.8490
1625.4629
1626.5049
1632.6433
1641.8027
2289.9807
3015.0040
3025.4970
3065.9404
3082.0692
3094.6684
3132.6740
3172.4257
3177.6950
3181.9695
3185.1939
3197.9614
3198.2513
3212.6080
3215.3830
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6381
1.1363
5.3113
6.0383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.2276
-175.5213
-179.4485
-0.2444
8.3333
-9.5508
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.35864159
Eh
Energy
Value
Units
HF
-2113.3586416
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6381
1.1363
5.3113
6.0383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.2276
-175.5213
-179.4485
-0.2444
8.3333
-9.5508
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.35864159
Eh
Energy
Value
Units
HF
-2113.3586416
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6381
1.1363
5.3113
6.0383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.2276
-175.5213
-179.4485
-0.2444
8.3333
-9.5508
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.46335352
Eh
Energy
Value
Units
HF
-2113.4633535
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5362
1.0076
5.2990
5.9605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.5297
-174.4617
-178.8054
-0.2150
8.4474
-9.1601
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