GENERAL INFO
Title:
000063959
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40312
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 14 Br 2 N 4 O 2
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:
-1127.20231834
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9159
-1.0382
0.3655
3.1168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.6031
-174.8571
-177.3410
16.2753
7.7125
8.4765
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1127.20234482
Eh
Zero-point correction
0.291565
Eh
Thermal correction to Energy
0.315024
Eh
Thermal correction to Enthalpy
0.315968
Eh
Thermal correction to Gibbs Free Energy
0.233862
Eh
Sum of electronic and zero-point Energies
-1126.910780
Eh
Sum of electronic and thermal Energies
-1126.887321
Eh
Sum of electronic and thermal Enthalpies
-1126.886377
Eh
Sum of electronic and thermal Free Energies
-1126.968483
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-18.4900
9.9015
14.2201
27.2382
45.3881
56.4902
73.4978
78.6374
85.7388
112.3263
116.0786
123.2275
164.1129
176.7963
185.1194
207.5606
220.2040
229.9023
251.5748
261.2866
289.1449
326.0859
328.5684
347.1363
358.9373
371.2268
383.4461
389.8387
404.2449
464.4433
483.4853
501.7338
506.4801
515.7070
555.5857
568.2397
596.5158
619.3666
631.5140
633.5875
641.4275
684.5558
701.4174
710.4894
728.8046
740.4868
769.0226
791.2280
802.9987
839.4657
843.2142
857.7447
857.8674
877.8988
889.5077
905.7799
927.7243
932.1225
977.5732
979.4307
988.1371
991.6184
1001.3511
1010.2721
1024.1995
1047.6782
1049.6760
1058.0674
1081.9199
1126.9107
1134.5494
1166.1453
1185.0820
1197.1831
1210.0738
1226.0618
1243.9288
1258.9238
1295.2333
1313.9546
1320.4048
1367.2053
1372.8241
1378.2430
1397.3723
1398.2476
1405.4907
1417.7884
1420.6825
1435.5793
1455.5449
1461.8072
1469.4296
1473.5614
1475.5866
1495.4289
1527.3506
1545.0969
1562.2233
1577.4301
1583.7748
1610.3878
1625.6440
2978.2499
2983.4525
3037.5143
3059.5833
3064.3312
3090.4385
3119.2831
3131.9166
3134.6167
3136.9420
3162.0783
3166.0388
3176.2135
3179.9739
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6687
1.6105
0.0074
3.1170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.7710
-171.1250
-173.5772
-18.1694
-8.7922
11.5899
Report data
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