GENERAL INFO

Title: 000286950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O5
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: -1193.88098949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0500 5.9148 0.8735 7.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1314 -167.1449 -155.4668 16.9635 -3.0741 -6.5137

JOB |

Energies

Energy Value Units
SCF Done: -1193.88073852 Eh
Zero-point correction 0.495238 Eh
Thermal correction to Energy 0.521050 Eh
Thermal correction to Enthalpy 0.521994 Eh
Thermal correction to Gibbs Free Energy 0.441675 Eh
Sum of electronic and zero-point Energies -1193.385500 Eh
Sum of electronic and thermal Energies -1193.359688 Eh
Sum of electronic and thermal Enthalpies -1193.358744 Eh
Sum of electronic and thermal Free Energies -1193.439063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9114 -6.0633 0.3153 7.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6017 -170.4746 -153.4720 -15.9302 6.3589 -3.6059

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