GENERAL INFO
Title:
000058802
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38133
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 27 N 1 O 5
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:
-1207.57777173
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6184
-1.2933
-2.7606
3.4515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.5384
-155.3495
-153.6605
-7.3705
3.5344
-6.9825
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1207.57774234
Eh
Zero-point correction
0.436432
Eh
Thermal correction to Energy
0.462930
Eh
Thermal correction to Enthalpy
0.463874
Eh
Thermal correction to Gibbs Free Energy
0.377903
Eh
Sum of electronic and zero-point Energies
-1207.141310
Eh
Sum of electronic and thermal Energies
-1207.114812
Eh
Sum of electronic and thermal Enthalpies
-1207.113868
Eh
Sum of electronic and thermal Free Energies
-1207.199839
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6373
19.2643
32.2543
47.0613
51.3706
57.8315
66.4950
71.5105
95.4217
109.3119
124.8923
136.3787
141.1591
154.9542
160.4974
162.0892
171.2980
209.0925
216.3890
226.5350
253.0756
272.0331
288.9619
302.1515
324.4222
335.6061
353.7738
364.2572
379.5160
398.2834
415.0152
426.5805
436.1285
464.0724
483.4882
496.1828
511.0230
537.1946
565.8397
572.2979
585.1823
594.8000
608.1060
645.3446
681.2992
701.0662
711.6660
737.4738
749.7215
758.5963
786.3259
806.7369
810.2932
820.4750
832.4270
842.6791
872.6159
890.9698
913.5994
922.6064
933.0320
936.4833
938.7034
948.4794
954.9920
961.8100
975.8603
987.5611
994.2670
999.8015
1018.7884
1021.4135
1030.2266
1054.4188
1057.4412
1075.6073
1089.7177
1098.6006
1113.9144
1114.7017
1128.2170
1129.9878
1153.2867
1153.8472
1167.6805
1176.3275
1188.6369
1200.4170
1216.6913
1229.2272
1238.5721
1247.2896
1254.1605
1271.0531
1295.1093
1299.2697
1306.1155
1307.3786
1312.2836
1315.6432
1329.2589
1342.7672
1347.5477
1360.9531
1365.3775
1387.9747
1393.0042
1423.6310
1429.5395
1440.7407
1441.8974
1450.9987
1457.0161
1458.9293
1461.5751
1468.7620
1470.8843
1476.8948
1480.0324
1481.0063
1481.5242
1488.1868
1572.1337
1586.9622
1609.9090
1662.0381
2970.2749
2972.7063
2982.6711
2983.3883
2996.0965
3004.3074
3007.4331
3009.5587
3026.4653
3040.5877
3044.9733
3056.4549
3065.9005
3067.1865
3069.5341
3069.7269
3077.8878
3080.9537
3099.2055
3101.1601
3119.7257
3120.8119
3141.9720
3163.4057
3181.3990
3202.1275
3428.7393
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8357
-1.5010
-2.5078
3.4513
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.9979
-157.0620
-154.3214
-5.9603
1.8897
-5.6577
Report data
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