GENERAL INFO
Title:
000124789
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90615
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 Br 1 N 5 O 6 P 1
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:
-1467.16164707
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6872
-7.0806
-2.4727
8.3573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.8044
-140.7216
-157.9391
22.5128
12.2234
5.9817
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1467.16164126
Eh
Zero-point correction
0.251814
Eh
Thermal correction to Energy
0.274453
Eh
Thermal correction to Enthalpy
0.275397
Eh
Thermal correction to Gibbs Free Energy
0.196524
Eh
Sum of electronic and zero-point Energies
-1466.909828
Eh
Sum of electronic and thermal Energies
-1466.887189
Eh
Sum of electronic and thermal Enthalpies
-1466.886244
Eh
Sum of electronic and thermal Free Energies
-1466.965117
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8149
15.5573
27.4452
40.2064
58.1367
69.4773
99.3318
106.3512
122.5376
151.0470
170.6441
175.8525
183.7182
201.1108
231.0799
239.3724
250.4642
256.1473
272.8748
284.4298
312.7551
313.1531
334.4611
348.7786
355.3387
375.1227
405.8580
446.2747
482.1425
506.4155
527.6988
532.2238
536.0094
550.5193
555.6487
569.6664
589.7324
612.3473
642.1137
671.7185
683.2386
704.3007
725.2444
732.6127
777.3273
784.0879
797.3924
811.7459
861.9223
880.6438
913.3223
934.7642
950.1745
961.4762
984.1264
1012.6126
1020.0848
1036.6363
1040.2997
1061.6844
1078.3828
1096.6079
1117.1111
1158.2794
1189.9534
1206.1377
1208.1622
1232.8104
1247.5321
1279.1754
1281.0967
1289.2831
1299.9210
1302.3342
1312.8898
1317.9572
1337.7946
1339.9350
1372.0068
1377.2319
1398.0833
1408.0335
1413.0591
1449.8806
1456.5798
1468.6706
1542.2688
1583.1017
1637.9896
2944.7949
2956.1360
2996.6372
3034.8812
3050.4164
3067.9734
3085.6395
3109.8076
3172.2507
3537.4482
3580.9469
3593.8726
3691.0527
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6069
0.1922
7.5361
8.3570
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.9397
-159.9107
-139.2983
-2.9556
-24.0022
0.9485
Report data
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