GENERAL INFO
Title:
000059500
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37668
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 25 N 2 O 2
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:
-1035.49486854
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.9357
2.0391
1.6291
15.1620
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.8229
-111.2072
-121.5844
-5.1529
1.8954
0.8677
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1035.49490788
Eh
Zero-point correction
0.412595
Eh
Thermal correction to Energy
0.435202
Eh
Thermal correction to Enthalpy
0.436146
Eh
Thermal correction to Gibbs Free Energy
0.359947
Eh
Sum of electronic and zero-point Energies
-1035.082313
Eh
Sum of electronic and thermal Energies
-1035.059706
Eh
Sum of electronic and thermal Enthalpies
-1035.058761
Eh
Sum of electronic and thermal Free Energies
-1035.134961
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8953
23.0363
45.9625
50.8542
57.0780
70.9026
103.5976
116.0364
118.3564
151.4773
167.0774
218.0526
219.4973
228.6434
241.3175
259.1630
268.2881
291.1424
297.5214
308.9273
321.4289
343.1731
360.8592
366.9937
395.7370
398.2193
431.0432
455.8981
465.7247
490.6215
505.3264
521.8080
524.1934
551.7276
562.1891
590.9914
606.3494
621.0199
655.3388
693.6990
701.8118
716.8950
728.9692
763.8087
769.5051
777.0884
795.1050
802.9047
811.4966
826.4406
848.9875
867.7767
869.5868
881.9974
894.7972
919.0665
938.8296
950.6644
952.6302
971.3459
990.2562
990.7232
995.4040
1019.1377
1027.2523
1030.3855
1032.0342
1072.5789
1095.2978
1106.2155
1111.0819
1113.8194
1153.8342
1168.9183
1171.4726
1171.9451
1174.8310
1200.7220
1206.1747
1208.8257
1214.2882
1223.6973
1245.1267
1275.0165
1283.5191
1289.9600
1302.1711
1320.5039
1323.2920
1342.5506
1366.3666
1374.3245
1393.3129
1396.5301
1411.0078
1415.2244
1426.6068
1446.1841
1446.7903
1450.8053
1460.8313
1468.1159
1473.2198
1473.3881
1474.9368
1477.6724
1483.3478
1484.4706
1485.7573
1490.1167
1507.4263
1582.8577
1604.5567
1611.0665
1625.3296
1631.7897
2999.4186
3004.8682
3007.9125
3024.2648
3028.2218
3031.4536
3038.1454
3089.8149
3091.9999
3095.4820
3096.3012
3098.9264
3113.1994
3116.2670
3120.6185
3124.4095
3145.0614
3147.5040
3148.6012
3149.8109
3164.5018
3165.6462
3178.3605
3179.4033
3519.9252
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.6974
-0.8281
2.2998
13.9137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.7846
-111.9356
-121.4536
-1.8321
-0.0737
-1.8640
Report data
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