GENERAL INFO
Title:
000065760
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38289
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 N 1 O 6
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:
-971.188723689
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6125
-1.6527
1.8071
6.1235
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9103
-104.2264
-111.2327
-4.9930
-5.1829
-9.1692
JOB
|
Energies
Energy
Value
Units
SCF Done:
-971.188678582
Eh
Zero-point correction
0.263695
Eh
Thermal correction to Energy
0.281770
Eh
Thermal correction to Enthalpy
0.282715
Eh
Thermal correction to Gibbs Free Energy
0.217182
Eh
Sum of electronic and zero-point Energies
-970.924983
Eh
Sum of electronic and thermal Energies
-970.906908
Eh
Sum of electronic and thermal Enthalpies
-970.905964
Eh
Sum of electronic and thermal Free Energies
-970.971497
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.1888
37.9573
47.8706
82.5428
87.3857
108.8831
124.1816
170.9836
175.7083
212.2845
243.4004
258.5611
273.4184
275.1659
307.8239
334.6386
368.8942
388.5764
414.1659
424.3708
436.2738
442.5751
455.9074
469.5967
484.3564
502.5578
517.9629
530.2335
551.6827
579.6819
601.2550
620.3165
655.1541
684.3977
725.0995
757.2903
829.3215
834.6792
849.1802
862.9707
877.9408
943.6641
976.0547
977.0203
984.0784
992.9953
1004.6308
1008.7224
1019.9437
1054.6158
1068.5066
1077.1760
1122.5602
1125.2831
1152.1412
1177.5104
1180.8355
1196.1555
1198.9312
1220.6116
1244.2762
1279.7685
1290.5420
1297.0897
1310.9550
1319.6895
1322.0406
1333.0079
1348.3069
1351.2469
1372.5653
1374.6785
1389.6344
1404.4203
1441.2296
1456.4983
1500.4637
1523.2815
1586.1575
1628.0083
1640.0539
2901.6878
2908.0821
2924.1834
2973.3717
3074.9722
3100.0463
3125.0083
3158.1931
3161.4606
3178.6766
3531.1242
3533.9749
3542.0021
3547.7383
3553.6129
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5947
-1.7760
-1.7440
6.1234
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.7265
-103.6166
-112.0669
5.3324
-4.8457
8.8110
Report data
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