GENERAL INFO

Title: 000088948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.63817814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3137 2.1666 -1.6719 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4131 -136.3452 -147.2531 16.9264 -16.0152 2.2665

JOB |

Energies

Energy Value Units
SCF Done: -1079.63817795 Eh
Zero-point correction 0.459826 Eh
Thermal correction to Energy 0.487102 Eh
Thermal correction to Enthalpy 0.488046 Eh
Thermal correction to Gibbs Free Energy 0.396191 Eh
Sum of electronic and zero-point Energies -1079.178352 Eh
Sum of electronic and thermal Energies -1079.151076 Eh
Sum of electronic and thermal Enthalpies -1079.150132 Eh
Sum of electronic and thermal Free Energies -1079.241987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3465 2.1146 -1.7122 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8016 -135.4707 -147.4182 17.0264 -16.9293 1.7486

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