GENERAL INFO

Title: 000010062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1233.00774094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5715 3.4363 -0.0807 5.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2045 -162.4463 -164.8560 14.5158 -23.4148 -2.3046

JOB |

Energies

Energy Value Units
SCF Done: -1233.00747842 Eh
Zero-point correction 0.510756 Eh
Thermal correction to Energy 0.536651 Eh
Thermal correction to Enthalpy 0.537595 Eh
Thermal correction to Gibbs Free Energy 0.456603 Eh
Sum of electronic and zero-point Energies -1232.496722 Eh
Sum of electronic and thermal Energies -1232.470827 Eh
Sum of electronic and thermal Enthalpies -1232.469883 Eh
Sum of electronic and thermal Free Energies -1232.550876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4858 -3.5289 0.3878 5.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5503 -164.1211 -164.0651 -15.0355 24.1643 -2.0056

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