GENERAL INFO
Title:
000059632
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37638
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 37 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:
2 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-832.552790946
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7826
0.2661
-1.3507
1.5836
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
26.7734
-97.8758
-104.5301
-7.4601
3.8749
-0.7044
JOB
|
Energies
Energy
Value
Units
SCF Done:
-832.552584966
Eh
Zero-point correction
0.531183
Eh
Thermal correction to Energy
0.552907
Eh
Thermal correction to Enthalpy
0.553852
Eh
Thermal correction to Gibbs Free Energy
0.481663
Eh
Sum of electronic and zero-point Energies
-832.021402
Eh
Sum of electronic and thermal Energies
-831.999678
Eh
Sum of electronic and thermal Enthalpies
-831.998733
Eh
Sum of electronic and thermal Free Energies
-832.070922
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.9819
20.0599
29.4911
62.0249
69.8491
95.9486
102.8601
123.1037
151.7443
170.8113
190.4640
198.9405
224.6994
230.0886
239.2777
252.0693
266.8196
280.0808
293.0477
305.8401
312.0682
338.6236
352.5990
357.2715
365.4754
397.2156
409.2747
423.0262
438.0509
446.7263
450.7211
461.0724
489.2630
504.3988
533.1643
554.5169
630.4760
634.6734
686.4067
700.3414
771.2685
779.4140
783.7900
791.0403
798.7802
818.5986
832.4266
851.2984
857.1980
871.9004
880.7697
910.6218
934.3093
944.7463
950.2100
972.5940
979.5028
992.4637
1002.4285
1014.3725
1016.9715
1022.5804
1062.8718
1070.4340
1073.0540
1085.3860
1088.1143
1096.9570
1099.4793
1120.0290
1125.8625
1131.8362
1135.7325
1151.1112
1159.4222
1165.8251
1171.8708
1203.0571
1205.1755
1206.4966
1227.4040
1244.1623
1250.0469
1255.9271
1259.1024
1277.6899
1291.7862
1303.2940
1316.6258
1319.6861
1325.4370
1333.9169
1337.9596
1344.5276
1346.8763
1355.4493
1361.6791
1366.0715
1369.0828
1372.1625
1378.9569
1380.1891
1406.4352
1412.1888
1414.7469
1415.5012
1437.5136
1447.4532
1453.4302
1457.2376
1459.8445
1460.7525
1463.8299
1469.1510
1472.6153
1473.9674
1476.0461
1476.7650
1479.2826
1480.0452
1488.3268
1491.2321
1494.3345
1494.6059
1496.1250
1496.5187
1509.8565
1518.6447
2884.8322
2896.3907
2905.1435
3006.4734
3007.0851
3008.0679
3011.6634
3014.4473
3024.5327
3028.0192
3029.7364
3031.0906
3032.5353
3032.8549
3033.1026
3033.7787
3034.9924
3035.9155
3036.9297
3040.1024
3058.0107
3063.5804
3065.5879
3090.0092
3092.6348
3094.1628
3095.1669
3097.9858
3106.1155
3119.5300
3123.0325
3133.6729
3139.1440
3142.7753
3154.2716
3179.6901
3192.2767
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3715
-0.5584
1.0010
1.2049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
27.0468
-98.0592
-104.7343
5.2239
1.9201
0.2076
Report data
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