GENERAL INFO
Title:
000055843
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36892
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 13 N 1 O 3
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:
-744.570215844
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7788
-4.8064
1.5088
5.3425
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.6718
-90.1364
-90.7276
8.5619
-0.3890
2.2828
JOB
|
Energies
Energy
Value
Units
SCF Done:
-744.570183294
Eh
Zero-point correction
0.225743
Eh
Thermal correction to Energy
0.241654
Eh
Thermal correction to Enthalpy
0.242598
Eh
Thermal correction to Gibbs Free Energy
0.181109
Eh
Sum of electronic and zero-point Energies
-744.344440
Eh
Sum of electronic and thermal Energies
-744.328530
Eh
Sum of electronic and thermal Enthalpies
-744.327586
Eh
Sum of electronic and thermal Free Energies
-744.389074
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6538
39.9588
59.6735
62.6404
99.9040
119.5356
128.2996
143.0003
156.6996
183.8948
234.2780
301.2667
316.1635
343.8959
370.2338
400.1631
403.5109
408.8878
468.5487
483.2901
523.2719
539.9549
590.4486
612.0788
614.8028
658.1144
689.0202
698.1797
705.1497
752.1935
793.7079
855.3596
863.9439
908.6362
935.6862
960.0454
974.4417
983.6405
990.0245
1004.8393
1016.2261
1024.3576
1072.3127
1079.5304
1090.8479
1129.1298
1173.7498
1188.0144
1205.4828
1258.4194
1267.3642
1315.8699
1339.1478
1384.6964
1388.7804
1400.1075
1429.2312
1443.1619
1451.7547
1463.5109
1464.6801
1477.1125
1486.3852
1577.3453
1608.6857
1610.8794
1631.1411
1649.9343
2964.7641
2973.8488
3041.8324
3047.4451
3093.3442
3120.9733
3130.8929
3132.6394
3145.2675
3157.7925
3169.5680
3533.4541
3544.9750
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7354
4.2771
2.6905
5.3427
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.9253
-89.6211
-92.2252
7.4769
2.1098
-2.3784
Report data
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