GENERAL INFO
Title:
000113786
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87423
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 30 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-714.480756014
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8442
-1.4889
-0.5945
6.0601
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.1412
-87.1463
-95.1139
0.1040
-0.3961
-0.5926
JOB
|
Energies
Energy
Value
Units
SCF Done:
-714.480646130
Eh
Zero-point correction
0.431845
Eh
Thermal correction to Energy
0.450830
Eh
Thermal correction to Enthalpy
0.451774
Eh
Thermal correction to Gibbs Free Energy
0.385946
Eh
Sum of electronic and zero-point Energies
-714.048801
Eh
Sum of electronic and thermal Energies
-714.029816
Eh
Sum of electronic and thermal Enthalpies
-714.028872
Eh
Sum of electronic and thermal Free Energies
-714.094700
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.1453
48.2448
53.0392
76.1558
86.8747
121.4878
156.5849
191.3232
200.2881
214.4476
220.0704
225.2495
236.7218
256.2049
271.4006
276.1025
297.3210
312.9141
319.5738
356.8189
368.1276
383.7941
394.3698
424.5275
438.0332
474.6897
479.7064
496.5103
516.1061
557.8579
608.4612
678.0862
747.0285
790.6925
796.2185
816.8676
820.1282
839.2216
880.0215
894.5447
902.1612
938.6896
950.3558
982.9842
993.8160
1024.3086
1029.7266
1031.3188
1036.6618
1039.3940
1044.7297
1070.3557
1083.6033
1088.2964
1094.0872
1101.3610
1110.1064
1120.1462
1131.0488
1134.8858
1136.9825
1157.3112
1163.5842
1179.7526
1209.2474
1220.7640
1226.0008
1246.8167
1255.3228
1257.2805
1275.4783
1283.6262
1294.0160
1295.1297
1313.8176
1322.9258
1327.5060
1333.5311
1344.8704
1349.3800
1357.1531
1363.3143
1370.4951
1384.0348
1424.0494
1427.3342
1440.1807
1446.3337
1449.1773
1461.4764
1462.5508
1464.0146
1469.6715
1471.6498
1472.8600
1475.3706
1477.1462
1478.4131
1479.6350
1481.8171
1485.4358
1487.1469
1489.3504
1493.6501
1505.5727
2882.3790
2884.4445
2888.0062
2890.4229
2904.8155
2908.4155
2998.5022
3007.8925
3012.6955
3020.3595
3023.2676
3024.9003
3027.0110
3028.8467
3031.1760
3034.6158
3035.4718
3036.7160
3042.6349
3070.5332
3084.7134
3086.3157
3090.6857
3090.8762
3092.6628
3096.2188
3097.6885
3104.2030
3128.7813
3145.7824
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7559
-1.9198
-1.1479
6.1753
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.6604
-83.4436
-95.0080
6.3881
1.5125
0.3910
Report data
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