GENERAL INFO
Title:
000058371
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35410
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 31 N 1 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:
-757.210334336
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1272
-0.8018
-0.3594
0.8878
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.6173
-113.0490
-115.9473
-2.5224
2.2317
-0.0253
JOB
|
Energies
Energy
Value
Units
SCF Done:
-757.210374844
Eh
Zero-point correction
0.445351
Eh
Thermal correction to Energy
0.465291
Eh
Thermal correction to Enthalpy
0.466235
Eh
Thermal correction to Gibbs Free Energy
0.396188
Eh
Sum of electronic and zero-point Energies
-756.765024
Eh
Sum of electronic and thermal Energies
-756.745084
Eh
Sum of electronic and thermal Enthalpies
-756.744140
Eh
Sum of electronic and thermal Free Energies
-756.814187
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0913
25.9245
41.8544
75.5858
80.3723
98.0311
101.8597
116.4628
163.7606
193.5139
208.3386
213.5068
222.6755
232.6772
236.9731
261.5868
275.4445
313.6232
327.2588
340.5565
358.6301
388.0948
415.3136
431.2859
442.3293
451.3374
471.7389
489.2472
495.5498
532.7830
639.2776
713.0950
768.5333
786.3412
791.8649
800.3488
812.4361
836.2779
845.8381
850.1458
879.0149
890.0658
900.6996
913.5862
920.8909
924.0114
946.9107
994.9700
1004.1690
1028.6866
1032.7707
1046.4789
1051.4012
1053.9902
1058.6946
1065.5558
1078.9578
1088.2456
1094.0969
1097.3930
1110.1831
1117.5075
1126.7156
1137.9017
1142.0553
1148.5426
1161.9336
1185.7056
1203.4052
1234.4970
1246.9869
1252.3004
1257.2679
1263.7771
1265.2935
1271.3011
1277.9454
1286.8045
1301.0534
1311.5311
1323.0710
1327.5195
1331.5011
1333.5996
1335.9974
1339.1734
1341.5580
1344.2651
1345.3649
1359.2850
1364.6946
1382.8292
1418.9744
1441.3053
1447.6282
1454.4909
1457.1533
1460.4265
1461.9302
1463.3031
1464.2821
1465.6076
1466.2309
1468.4455
1472.7211
1475.2601
1476.1688
1479.1374
1484.9139
1493.5542
2845.1557
2854.3918
2874.7469
2919.1834
2948.6287
2957.7444
2959.0169
2960.9410
2964.4874
2967.6202
2969.9350
2976.2522
2981.5164
2983.5994
2990.6938
3003.0150
3017.6404
3020.2459
3022.1790
3022.9105
3024.0857
3025.9553
3030.9847
3037.6499
3041.2454
3044.5313
3046.2671
3050.9072
3059.3248
3077.2274
3084.0764
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1969
-0.7870
-0.3604
0.8877
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.8366
-112.7265
-116.1058
-2.8207
1.9512
-0.0725
Report data
This HTML file