GENERAL INFO
Title:
000105474
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86743
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 N 3 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:
-816.997617624
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7736
0.1428
-1.1306
2.1081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.8794
-101.4441
-94.7427
11.4396
-9.2801
1.2242
JOB
|
Energies
Energy
Value
Units
SCF Done:
-816.997609493
Eh
Zero-point correction
0.250469
Eh
Thermal correction to Energy
0.268741
Eh
Thermal correction to Enthalpy
0.269686
Eh
Thermal correction to Gibbs Free Energy
0.200243
Eh
Sum of electronic and zero-point Energies
-816.747140
Eh
Sum of electronic and thermal Energies
-816.728868
Eh
Sum of electronic and thermal Enthalpies
-816.727924
Eh
Sum of electronic and thermal Free Energies
-816.797367
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.4216
20.7686
32.4870
34.1699
53.7269
80.0520
101.2067
127.4272
137.3154
153.0110
202.1176
219.3192
232.8506
246.5820
276.4942
294.1003
340.8329
349.3506
356.0633
397.1033
410.7505
452.6961
486.5613
493.5444
529.0763
558.5213
571.7848
581.5070
656.0956
665.3694
707.4004
734.9866
776.6570
799.0596
819.9161
866.7137
903.0471
946.6706
955.6990
957.7261
977.2843
1012.9974
1046.6266
1047.3000
1072.1994
1097.3407
1107.0682
1112.4041
1150.6972
1155.3298
1171.3180
1221.3484
1235.7052
1263.8472
1291.2992
1321.8911
1328.9601
1331.9300
1363.5959
1385.5207
1392.4100
1397.4083
1413.0945
1426.3757
1437.8899
1445.9906
1449.5552
1460.5799
1470.2310
1476.2726
1486.2723
1491.1840
1570.8040
1619.2965
1659.2702
2973.1496
2982.1263
2987.7791
3011.6471
3049.3625
3073.4732
3076.7472
3082.8416
3093.1413
3110.9315
3114.5561
3125.7941
3151.4484
3165.4281
3514.3580
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6370
1.1878
-0.5964
2.1086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.0044
-93.8593
-96.3823
14.5078
0.7297
-1.3533
Report data
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