GENERAL INFO
Title:
000119598
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90222
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 N 3 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:
-930.192798537
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7179
2.0717
1.5652
3.7588
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.5385
-115.3062
-115.9635
-2.3656
23.2213
-4.7212
JOB
|
Energies
Energy
Value
Units
SCF Done:
-930.192775836
Eh
Zero-point correction
0.261400
Eh
Thermal correction to Energy
0.280669
Eh
Thermal correction to Enthalpy
0.281613
Eh
Thermal correction to Gibbs Free Energy
0.209725
Eh
Sum of electronic and zero-point Energies
-929.931376
Eh
Sum of electronic and thermal Energies
-929.912107
Eh
Sum of electronic and thermal Enthalpies
-929.911163
Eh
Sum of electronic and thermal Free Energies
-929.983050
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0372
23.9941
28.8374
38.7309
48.6316
53.5440
83.4462
98.0066
115.4615
142.0172
169.1548
170.3532
180.7102
219.2929
250.9441
298.2865
318.0621
347.9484
358.1813
369.2029
384.7632
410.5480
460.7743
483.3395
492.2129
562.3170
568.0812
597.8170
609.0489
616.5929
672.3289
716.1072
746.2338
798.7975
813.9114
826.7133
854.3589
865.8350
892.3028
928.0472
940.2025
965.1822
969.1503
986.1074
993.2651
1004.5710
1010.4853
1023.1845
1032.3188
1041.6389
1088.9200
1116.1220
1127.2675
1172.3993
1185.7781
1195.5385
1201.2709
1224.7405
1257.9807
1286.4471
1299.0719
1308.6379
1324.0514
1343.0909
1352.7469
1358.9675
1363.3551
1383.7458
1389.9719
1408.9697
1432.7645
1442.3143
1450.3413
1452.1948
1453.7395
1456.3100
1476.9685
1543.6293
1578.1044
1598.3305
1651.8019
2976.4931
3006.8490
3009.3625
3018.8779
3031.4687
3036.3998
3074.6330
3101.1610
3102.9355
3110.6040
3136.4247
3140.8939
3150.4512
3152.0322
3172.1650
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4413
-2.0119
2.0307
3.7592
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.8668
-114.8517
-114.9322
-6.7610
-22.9621
2.2023
Report data
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