GENERAL INFO
Title:
000124295
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90502
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 Br 1 F 1 N 2 O 5
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:
-946.698849481
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.8271
1.4519
2.4579
9.2772
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.9104
-117.5929
-118.5916
-5.2468
7.0588
-2.7152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-946.698873726
Eh
Zero-point correction
0.195478
Eh
Thermal correction to Energy
0.213217
Eh
Thermal correction to Enthalpy
0.214161
Eh
Thermal correction to Gibbs Free Energy
0.147031
Eh
Sum of electronic and zero-point Energies
-946.503396
Eh
Sum of electronic and thermal Energies
-946.485657
Eh
Sum of electronic and thermal Enthalpies
-946.484713
Eh
Sum of electronic and thermal Free Energies
-946.551842
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7872
33.4077
48.2057
75.5923
81.2326
98.4043
124.1323
165.4239
172.2891
198.9621
207.5364
211.6693
224.4764
229.1906
262.4400
272.3046
277.4848
315.3567
357.9454
389.6770
402.7133
434.1245
510.2356
528.9657
562.8009
603.0946
612.7664
654.2918
692.0667
711.6427
742.6999
773.7706
784.2693
804.3580
818.2605
868.1233
887.1007
923.4362
972.4390
990.5086
994.1076
1024.3114
1038.3661
1049.8045
1063.3569
1104.5611
1120.0470
1183.0700
1192.9756
1204.3684
1225.5718
1237.6713
1247.4872
1256.9583
1299.1855
1312.5634
1320.7266
1326.2678
1344.9804
1352.6694
1365.9942
1391.9662
1419.2263
1424.3442
1453.0446
1600.4354
1639.0845
1657.4971
2908.3183
2941.7900
2997.3158
3028.1581
3045.2367
3106.8944
3209.9542
3522.6264
3572.2496
3584.6025
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.0827
-0.2737
-1.8691
9.2770
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.8812
-116.0993
-117.7270
3.6256
8.1782
3.4898
Report data
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