GENERAL INFO
Title:
000178375
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/104768
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 29 N 1 O 6
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:
-1398.14913711
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4322
-4.6233
-2.0295
5.2483
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.9405
-171.5022
-180.0027
-16.5407
-34.0367
-19.2971
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1398.14914313
Eh
Zero-point correction
0.481798
Eh
Thermal correction to Energy
0.511256
Eh
Thermal correction to Enthalpy
0.512200
Eh
Thermal correction to Gibbs Free Energy
0.421240
Eh
Sum of electronic and zero-point Energies
-1397.667345
Eh
Sum of electronic and thermal Energies
-1397.637887
Eh
Sum of electronic and thermal Enthalpies
-1397.636943
Eh
Sum of electronic and thermal Free Energies
-1397.727903
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6746
23.2774
42.0765
47.7324
56.2352
61.0355
72.4303
78.9428
93.9936
96.9563
111.4012
123.4794
131.5874
134.8912
161.0164
170.4006
186.7995
192.7359
202.7086
208.1597
209.7995
241.3559
243.1918
247.4580
254.3263
280.4253
282.8531
291.1061
302.9693
308.2438
324.7796
328.8364
359.6939
367.8460
374.4703
385.8650
397.3568
429.5611
471.2669
505.1688
510.8082
526.7957
537.0438
557.8407
559.8331
582.9007
611.0161
625.7105
640.5723
649.4287
656.9327
676.9189
698.2264
717.2158
734.6512
747.3450
760.7619
797.2601
809.9212
821.8713
857.9400
860.9857
873.4455
877.2808
901.5123
912.4986
919.7370
938.0242
944.5076
954.8056
961.1749
984.4290
987.6780
998.1638
1002.4651
1012.8150
1020.4487
1031.1188
1040.8229
1042.0589
1054.6130
1067.9519
1078.3142
1091.7786
1097.2576
1107.1743
1110.8600
1117.1001
1127.6375
1131.8510
1135.6878
1144.0917
1163.4575
1179.2285
1184.8196
1190.2361
1198.8224
1213.4509
1219.0759
1222.0587
1245.3802
1249.4239
1256.1408
1267.4461
1282.0670
1289.1664
1296.1976
1302.0301
1303.0258
1315.3515
1315.8233
1324.7767
1329.2054
1342.8598
1350.0081
1358.1108
1367.0724
1374.7030
1393.8146
1395.3030
1404.1149
1438.2459
1439.1121
1457.5816
1458.3007
1463.3937
1463.4646
1466.0073
1471.1627
1473.6648
1475.0975
1477.2461
1478.3667
1481.3098
1481.9766
1488.4313
1491.1885
1611.2442
1635.8400
1646.4663
1695.2798
1698.7961
2891.7581
2943.4903
2971.3622
2972.7567
2976.7817
2978.6918
2984.8916
2990.4546
2994.8134
2995.9165
2999.1336
3015.7546
3016.5140
3017.3038
3020.1772
3028.9908
3046.8504
3049.6207
3068.7850
3078.6648
3081.5324
3085.9027
3089.7931
3090.9728
3093.5731
3098.0866
3104.5232
3106.7291
3139.2434
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0562
-4.8287
1.7632
5.2480
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.5533
-177.3187
-174.7900
21.2059
-30.1698
21.6393
Report data
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