GENERAL INFO
Title:
000058567
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35292
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 31 N 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:
-753.350991798
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5597
0.0004
0.6256
0.8395
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.8179
-114.1251
-113.8756
0.7246
-1.9070
3.3641
JOB
|
Energies
Energy
Value
Units
SCF Done:
-753.350857022
Eh
Zero-point correction
0.444956
Eh
Thermal correction to Energy
0.464279
Eh
Thermal correction to Enthalpy
0.465224
Eh
Thermal correction to Gibbs Free Energy
0.397096
Eh
Sum of electronic and zero-point Energies
-752.905901
Eh
Sum of electronic and thermal Energies
-752.886578
Eh
Sum of electronic and thermal Enthalpies
-752.885633
Eh
Sum of electronic and thermal Free Energies
-752.953761
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.0908
21.4735
34.3528
57.7748
68.4001
84.4175
95.5545
145.6098
156.1687
181.6754
190.6064
199.3380
210.6445
225.8411
256.3129
278.0080
287.7883
295.7268
304.6285
321.3359
352.5332
368.3963
393.7077
411.1779
435.8430
440.3163
455.1349
464.0282
533.3521
579.1850
675.0730
692.9154
703.8610
740.8388
780.4337
786.8097
789.9805
792.1777
808.5181
822.8641
852.1580
878.4597
915.5598
928.9581
933.2976
942.6184
967.0586
974.1642
1007.9974
1020.9442
1033.4458
1065.4485
1068.0271
1072.5395
1083.7533
1086.9502
1091.2480
1096.5234
1101.8237
1106.8859
1121.0637
1124.3407
1134.5096
1150.8338
1158.0500
1162.1564
1198.0085
1203.0990
1217.1281
1222.5817
1249.4250
1255.3679
1257.8610
1263.9330
1281.6098
1283.4534
1291.9298
1303.7238
1307.4095
1314.6467
1327.3721
1331.8093
1343.3759
1348.7308
1360.4632
1361.7171
1362.5208
1365.3839
1369.2803
1374.3542
1385.3473
1385.7881
1391.5858
1429.0310
1447.9960
1449.1560
1456.4598
1458.8421
1460.3653
1461.0826
1461.9958
1464.1701
1472.7302
1474.5001
1476.6995
1479.2291
1482.5963
1488.3653
1490.6498
1491.9143
2830.7425
2838.8381
2840.0469
2850.5444
2854.9551
2873.7994
2875.7937
2960.8198
2963.7033
2981.5253
2981.8983
2982.2941
2983.4327
2988.2282
2995.1412
2997.6026
3004.7524
3007.4298
3019.2461
3021.2162
3022.9888
3031.1423
3032.4623
3035.2436
3047.0361
3062.2558
3073.6341
3074.3107
3076.0233
3089.6466
3091.2087
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5614
0.0507
0.6211
0.8388
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9187
-113.4496
-114.5721
0.6840
-1.9501
3.2764
Report data
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