GENERAL INFO
Title:
000053561
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35258
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 14 N 2 O 4
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:
-989.176239067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8383
-4.2254
-0.2904
4.6171
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.9383
-134.1267
-116.8060
-8.0289
-1.2799
-3.7592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.176255043
Eh
Zero-point correction
0.266175
Eh
Thermal correction to Energy
0.284942
Eh
Thermal correction to Enthalpy
0.285887
Eh
Thermal correction to Gibbs Free Energy
0.215589
Eh
Sum of electronic and zero-point Energies
-988.910080
Eh
Sum of electronic and thermal Energies
-988.891313
Eh
Sum of electronic and thermal Enthalpies
-988.890369
Eh
Sum of electronic and thermal Free Energies
-988.960666
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6695
29.0798
32.3607
36.3115
48.6949
57.3227
71.2096
109.3615
122.4572
143.4516
188.8017
216.7738
246.6757
273.9059
285.1799
298.6724
339.0471
395.7292
403.8561
446.4194
463.1539
491.4271
508.8080
531.7689
544.9962
550.4669
582.2480
614.7754
627.2390
655.8736
673.4076
701.6059
705.6471
744.3359
749.0482
774.1246
777.1728
812.1006
824.3319
830.9709
851.3286
860.0023
916.7997
938.6448
955.5972
980.5631
985.5944
988.5862
990.1310
1001.7604
1002.1822
1028.1113
1046.8458
1071.2252
1075.6901
1088.6886
1093.1985
1163.2464
1174.2958
1188.1370
1191.4203
1222.2196
1229.0278
1235.0145
1253.0983
1293.4321
1303.5410
1319.2078
1333.3077
1336.3845
1345.7990
1384.5715
1414.0924
1427.6723
1435.3877
1441.0271
1469.2446
1487.8731
1526.2897
1546.3736
1575.6350
1594.8661
1606.2624
1617.3943
1663.1880
2994.9598
3007.5066
3049.9608
3074.6034
3120.8946
3126.2156
3139.2784
3141.6085
3149.0804
3157.2751
3165.5005
3180.9113
3433.1370
3509.8510
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0316
-4.0390
0.9359
4.6170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.7125
-131.2950
-118.3029
8.6936
-2.6560
5.9330
Report data
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