GENERAL INFO
Title:
000055565
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37030
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 12 Br 1 N 1 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-909.553351150
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2996
0.4259
1.2267
1.3326
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.2420
-120.7179
-131.3649
15.5479
-2.1170
3.2344
JOB
|
Energies
Energy
Value
Units
SCF Done:
-909.553308033
Eh
Zero-point correction
0.241235
Eh
Thermal correction to Energy
0.259477
Eh
Thermal correction to Enthalpy
0.260422
Eh
Thermal correction to Gibbs Free Energy
0.190245
Eh
Sum of electronic and zero-point Energies
-909.312073
Eh
Sum of electronic and thermal Energies
-909.293831
Eh
Sum of electronic and thermal Enthalpies
-909.292886
Eh
Sum of electronic and thermal Free Energies
-909.363063
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6324
26.1613
30.9017
36.7673
62.3319
73.7911
87.2702
117.5031
167.5529
182.9596
192.1388
224.3559
255.3876
315.0137
352.3900
363.3288
375.0749
387.6965
404.2011
430.2617
446.5867
464.4562
486.4420
519.5113
539.0235
565.6150
587.0602
600.8081
623.4113
633.7439
676.4784
704.9184
717.7810
735.9228
748.4855
778.5956
817.8405
825.6334
838.5004
854.0974
860.3428
907.4407
918.5630
942.8171
953.5187
956.1041
962.7599
988.7287
991.4185
999.1071
1035.3489
1060.1588
1061.0173
1111.6679
1123.8044
1147.1127
1179.7955
1186.3342
1193.4949
1213.0488
1237.8576
1265.3413
1271.5724
1293.5749
1302.4930
1326.1850
1349.7982
1363.5063
1390.5480
1399.0149
1428.1388
1451.6170
1454.7950
1474.3912
1478.6915
1529.3864
1568.1414
1577.0112
1594.2377
1621.3020
1660.9586
2945.7557
3016.3033
3104.8104
3106.5287
3144.6381
3145.9177
3150.2230
3157.8961
3169.4363
3171.7478
3176.9492
3505.9274
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2503
0.4438
1.2313
1.3326
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.5635
-117.7791
-131.3105
13.1514
-3.6351
3.4024
Report data
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