GENERAL INFO
Title:
000289578
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183297
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C18H21NO2
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:
-902.485090136
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7839
-1.1409
1.7461
4.3207
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.5224
-110.6649
-126.9317
1.4570
8.7655
5.7934
JOB
|
Energies
Energy
Value
Units
SCF Done:
-902.485117261
Eh
Zero-point correction
0.347029
Eh
Thermal correction to Energy
0.366807
Eh
Thermal correction to Enthalpy
0.367751
Eh
Thermal correction to Gibbs Free Energy
0.298410
Eh
Sum of electronic and zero-point Energies
-902.138088
Eh
Sum of electronic and thermal Energies
-902.118311
Eh
Sum of electronic and thermal Enthalpies
-902.117366
Eh
Sum of electronic and thermal Free Energies
-902.186707
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3203
54.1699
65.7035
68.5214
79.0614
85.7592
95.2991
117.9132
136.5589
146.6354
155.4533
191.4012
212.8558
256.8495
260.5664
288.1206
303.5587
323.7721
324.4216
379.7823
403.7448
405.2923
443.2548
448.3618
464.9542
500.2453
540.4246
567.6906
580.2079
592.8237
616.6363
659.7235
680.6507
695.0248
709.4181
725.5273
729.9918
766.4835
800.0041
828.2204
830.8667
858.7677
864.8237
868.5020
904.8066
921.8344
930.2266
946.7548
963.9802
984.7851
990.8182
998.7026
999.0459
1021.4633
1027.2138
1041.8328
1043.6467
1045.8023
1065.6618
1081.6077
1091.3686
1109.7838
1118.6419
1135.7879
1172.8381
1173.8769
1179.7843
1198.5983
1221.3518
1245.8854
1249.8018
1259.0068
1277.3717
1301.1907
1314.3049
1325.9762
1337.7425
1339.4536
1347.8414
1374.4917
1396.2280
1401.0523
1411.8310
1434.2339
1442.7648
1446.5104
1449.5428
1454.0799
1463.5158
1467.0112
1471.1315
1474.0994
1481.9061
1482.9708
1493.5965
1585.7865
1605.6485
1612.7550
1616.2185
2976.8440
2983.0214
2989.5454
2991.0614
2991.2957
2991.7137
2999.8608
3037.5589
3041.7221
3053.8805
3055.8216
3072.7645
3074.8984
3077.5672
3104.1207
3105.6562
3113.2294
3127.2288
3139.2647
3152.2457
3165.2907
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0016
0.6932
-1.4720
4.3197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.1409
-110.4519
-128.4182
2.0321
-9.3424
6.4918
Report data
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