GENERAL INFO
Title:
000058126
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35553
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 27 N 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:
-603.567652311
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2991
0.6013
-0.4261
0.7954
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.2301
-95.0491
-97.4584
0.8391
-0.5395
1.2414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-603.567544669
Eh
Zero-point correction
0.383168
Eh
Thermal correction to Energy
0.400024
Eh
Thermal correction to Enthalpy
0.400968
Eh
Thermal correction to Gibbs Free Energy
0.339723
Eh
Sum of electronic and zero-point Energies
-603.184376
Eh
Sum of electronic and thermal Energies
-603.167521
Eh
Sum of electronic and thermal Enthalpies
-603.166577
Eh
Sum of electronic and thermal Free Energies
-603.227822
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.7748
52.1721
69.6165
91.5177
120.5187
139.9957
175.6164
193.1098
217.8306
230.2639
231.1265
272.2031
280.0126
289.3349
306.8991
328.4639
346.5822
368.9595
387.1159
419.6605
447.0555
468.5900
484.3724
492.7078
540.1466
630.0650
664.4087
706.9012
732.0587
734.8516
787.5268
802.9818
807.9831
866.2065
878.2038
896.2871
901.8478
927.8384
933.1070
940.7282
943.2834
952.0696
964.4569
972.0911
984.6985
1011.6974
1018.7820
1040.7224
1067.4154
1072.3250
1080.6741
1092.8685
1103.1196
1119.6063
1133.8023
1143.0178
1165.8878
1185.1206
1187.4413
1196.0122
1208.9263
1212.6775
1227.3388
1237.9474
1261.9622
1266.5237
1281.6104
1283.4990
1287.7534
1290.3310
1298.3660
1312.3921
1341.3811
1362.4968
1368.8904
1378.2849
1390.2627
1390.9108
1444.0047
1448.0437
1454.4747
1461.1018
1464.6200
1468.8996
1470.8929
1472.9314
1477.0001
1482.4939
1485.8059
1489.1711
1496.5464
1498.8031
1509.7565
2862.6681
2955.0710
2966.2814
2966.6826
2971.8620
2971.9863
2977.3197
2994.4609
3001.6434
3006.9502
3008.8267
3009.7016
3028.5999
3037.4277
3043.4723
3044.0467
3057.1497
3064.8743
3066.6454
3068.6610
3070.0917
3071.1967
3074.3147
3086.1977
3089.4509
3106.9727
3428.1036
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2644
-0.6510
-0.3732
0.7956
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.3676
-95.3127
-97.1574
0.8845
0.5365
-1.4337
Report data
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