GENERAL INFO
Title:
000055875
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36875
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 25 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:
-868.778950192
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4432
-0.8549
0.7691
1.2324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.6603
-128.0349
-126.7149
0.8941
0.2145
-1.6813
JOB
|
Energies
Energy
Value
Units
SCF Done:
-868.778912623
Eh
Zero-point correction
0.404235
Eh
Thermal correction to Energy
0.423724
Eh
Thermal correction to Enthalpy
0.424668
Eh
Thermal correction to Gibbs Free Energy
0.354758
Eh
Sum of electronic and zero-point Energies
-868.374677
Eh
Sum of electronic and thermal Energies
-868.355189
Eh
Sum of electronic and thermal Enthalpies
-868.354245
Eh
Sum of electronic and thermal Free Energies
-868.424155
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4746
31.9292
37.7817
48.3541
63.1678
85.4426
87.4003
135.1051
160.9530
187.0220
212.7575
223.7232
241.8120
253.4887
276.5755
291.6241
294.3007
351.8055
368.7285
402.8349
429.0235
432.6802
457.8627
484.8079
523.8879
555.5427
561.6880
588.6498
615.9878
622.4337
662.0921
684.3104
705.9884
719.2465
745.2095
754.9009
763.6772
781.0464
819.4051
829.9854
839.0528
854.3123
857.8956
866.4550
882.1528
888.8617
899.9210
918.3928
928.1468
953.0553
956.8968
977.5233
989.6658
990.0996
993.5067
994.9233
1016.8821
1023.4029
1026.6751
1040.6160
1058.9296
1066.6576
1081.3905
1085.9469
1095.9998
1112.6648
1119.6476
1153.4263
1163.7665
1166.9069
1170.9643
1178.5015
1183.0093
1188.2710
1201.3042
1203.9553
1225.9899
1253.1945
1255.1708
1258.9171
1268.0203
1281.3375
1295.2804
1299.7593
1316.9993
1324.5349
1331.0173
1335.6809
1337.2864
1345.9534
1357.4705
1379.6971
1380.8408
1390.3600
1391.3717
1438.5740
1446.3447
1456.4087
1461.8428
1464.6690
1467.7207
1473.9143
1475.9248
1478.9061
1480.3630
1487.3140
1589.5124
1597.3708
1610.8920
1616.3180
2864.2333
2961.2461
2963.9820
2972.5224
2973.8442
2977.4007
2979.0979
2986.4251
3010.4275
3010.8838
3029.3835
3038.0832
3040.3115
3057.2034
3070.9225
3075.5115
3109.2898
3117.2758
3120.7910
3127.0013
3132.8418
3140.1105
3142.9425
3156.2792
3160.3803
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4593
-0.7860
0.8318
1.2331
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.8849
-128.3024
-126.5352
1.0793
0.0248
-1.4770
Report data
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