GENERAL INFO
Title:
000055845
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36890
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 21 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:
-858.639217202
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7338
-8.9422
2.5841
9.7013
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.9252
-112.0625
-111.2998
-1.3300
-8.1818
5.8337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-858.639241862
Eh
Zero-point correction
0.323541
Eh
Thermal correction to Energy
0.344247
Eh
Thermal correction to Enthalpy
0.345191
Eh
Thermal correction to Gibbs Free Energy
0.272394
Eh
Sum of electronic and zero-point Energies
-858.315701
Eh
Sum of electronic and thermal Energies
-858.294995
Eh
Sum of electronic and thermal Enthalpies
-858.294051
Eh
Sum of electronic and thermal Free Energies
-858.366848
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.3948
31.9525
37.3247
53.7512
67.5345
74.3831
87.7406
110.0528
121.9862
132.6756
156.1981
162.4451
177.6639
210.5597
232.2096
237.9546
244.1790
254.7042
257.3884
290.2615
315.6133
335.6729
350.0664
353.4932
408.4843
435.2503
460.2717
499.4596
549.8421
584.1305
607.2129
658.0620
701.2348
720.1048
762.0733
784.7428
814.3368
818.0402
838.7414
852.6961
894.2828
911.2951
946.2015
969.9384
992.5581
994.5365
1037.0479
1040.7031
1044.4610
1055.3788
1066.8496
1079.2004
1093.1866
1114.1606
1121.1364
1132.9097
1141.5675
1159.1664
1189.1341
1206.7697
1251.2339
1259.0804
1271.2425
1283.4684
1312.6709
1339.2406
1344.6867
1357.3575
1390.8226
1397.0109
1402.9149
1417.4409
1424.2116
1428.6072
1450.0133
1452.1034
1462.2833
1464.5063
1466.2530
1468.3092
1468.4762
1471.6867
1481.8354
1482.9320
1483.3158
1488.8539
1493.8841
1508.1634
1625.0319
1656.8273
2773.1105
2837.7547
2854.9503
2937.4803
2945.0325
2982.7829
2985.2396
2992.2408
2994.0480
3004.6954
3005.2354
3015.2015
3041.1250
3048.9898
3064.8492
3076.6712
3090.9422
3095.9693
3105.6870
3116.0308
3240.1425
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2697
9.6136
0.2939
9.7015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.2586
-116.4863
-109.9821
3.8480
7.6242
-3.1047
Report data
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