GENERAL INFO
Title:
000108951
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85654
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 25 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:
-784.890219364
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4907
-1.3122
-0.2480
1.4228
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.8441
-101.4408
-96.8044
20.4596
6.2154
-10.0978
JOB
|
Energies
Energy
Value
Units
SCF Done:
-784.890181417
Eh
Zero-point correction
0.358581
Eh
Thermal correction to Energy
0.380126
Eh
Thermal correction to Enthalpy
0.381071
Eh
Thermal correction to Gibbs Free Energy
0.303032
Eh
Sum of electronic and zero-point Energies
-784.531601
Eh
Sum of electronic and thermal Energies
-784.510055
Eh
Sum of electronic and thermal Enthalpies
-784.509111
Eh
Sum of electronic and thermal Free Energies
-784.587149
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3274
19.7449
26.7699
38.4276
47.1277
51.8212
72.3386
79.9327
87.9081
95.9552
116.6690
130.7253
143.9460
162.0938
173.6371
202.4622
229.7047
234.1118
253.6125
295.8602
310.8288
321.8441
329.5070
352.2713
368.5322
401.9314
468.8199
483.1715
526.5355
545.4334
677.8107
693.9903
792.3577
799.4986
809.0964
812.8147
821.4781
851.9880
955.6488
959.1736
972.5695
990.2296
1009.3134
1016.3232
1026.8732
1036.5031
1048.7286
1050.5882
1058.5121
1075.0871
1077.3591
1092.6755
1117.8739
1131.3190
1140.1935
1145.4621
1157.4083
1172.7587
1203.2012
1208.7446
1222.1004
1239.0914
1252.0752
1263.8907
1274.0238
1277.8227
1283.7578
1288.8917
1297.2105
1305.1477
1313.6750
1328.5553
1344.9335
1347.9053
1353.2339
1369.7863
1379.8271
1388.6354
1402.2764
1413.3977
1447.2158
1460.3851
1461.0080
1468.4773
1472.0653
1472.6902
1477.1614
1483.1455
1484.5496
1488.5089
1493.8124
1498.5194
2819.6219
2844.6878
2854.0210
2862.2347
2887.0415
2901.3612
2920.7372
2936.7413
2946.5252
2962.5624
2977.7118
3002.9595
3004.4322
3022.1757
3027.6704
3040.2193
3050.5066
3058.1659
3097.4796
3102.4912
3415.0531
3427.6555
3556.0378
3558.0407
3579.2841
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4651
-1.3346
-0.1652
1.4229
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.9719
-103.5213
-95.5829
21.2031
5.0685
-10.0405
Report data
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