GENERAL INFO

Title: 000132361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 7 O 4
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: -1460.68254632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7540 6.8616 1.1849 7.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2295 -175.8587 -189.6957 -81.6145 -54.4982 -5.3478

JOB |

Energies

Energy Value Units
SCF Done: -1460.68251165 Eh
Zero-point correction 0.466877 Eh
Thermal correction to Energy 0.497711 Eh
Thermal correction to Enthalpy 0.498656 Eh
Thermal correction to Gibbs Free Energy 0.401247 Eh
Sum of electronic and zero-point Energies -1460.215635 Eh
Sum of electronic and thermal Energies -1460.184800 Eh
Sum of electronic and thermal Enthalpies -1460.183856 Eh
Sum of electronic and thermal Free Energies -1460.281264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0763 -5.2140 4.3334 7.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2071 -177.9982 -194.0114 -43.8883 87.5751 0.9654

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