GENERAL INFO
Title:
000022998
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/16371
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 17 N 5 O 1
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:
-853.472025205
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2843
3.4715
-0.0180
3.7015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6018
-108.0023
-106.8423
-5.6548
-0.0214
0.0469
JOB
|
Energies
Energy
Value
Units
SCF Done:
-853.472023856
Eh
Zero-point correction
0.290171
Eh
Thermal correction to Energy
0.307178
Eh
Thermal correction to Enthalpy
0.308122
Eh
Thermal correction to Gibbs Free Energy
0.243700
Eh
Sum of electronic and zero-point Energies
-853.181853
Eh
Sum of electronic and thermal Energies
-853.164846
Eh
Sum of electronic and thermal Enthalpies
-853.163902
Eh
Sum of electronic and thermal Free Energies
-853.228324
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.1379
-13.8987
18.8636
41.4975
44.9036
84.0264
86.1826
102.5983
127.9972
174.3679
196.7397
210.4106
221.9927
248.9900
263.0413
269.8498
300.9626
335.4121
385.4174
408.6176
413.7235
454.4958
513.8088
521.4306
533.8162
578.9627
610.3998
613.8077
640.5824
687.6820
691.9821
704.8098
720.8145
772.2158
786.2093
792.8796
796.6994
820.4983
835.0040
887.6996
891.8358
910.6152
921.9727
966.9376
988.0540
989.1665
1011.7289
1020.3077
1030.9103
1071.5967
1074.3475
1084.6150
1144.2675
1146.2485
1157.1862
1168.9901
1171.2476
1172.4733
1186.2727
1248.3092
1258.7409
1260.3637
1265.1894
1301.6582
1329.9916
1343.5774
1370.0343
1382.9605
1395.5837
1398.7213
1402.9410
1438.8744
1463.9406
1477.8576
1478.6194
1478.9685
1479.9040
1482.4262
1496.5965
1500.1984
1508.2166
1543.3718
1593.4386
1602.7985
1603.6814
2983.0691
2985.1424
2986.7486
2992.9371
3027.4363
3033.5417
3078.2968
3080.3825
3093.7061
3094.3250
3128.6538
3139.3632
3155.5458
3166.4345
3174.0519
3566.0661
3569.4943
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2961
3.4672
-0.0196
3.7015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9611
-108.7058
-106.8422
-6.2947
-0.0261
0.0454
Report data
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