GENERAL INFO

Title: 000183514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113314
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: -1233.01946729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 -0.4094 -2.2951 2.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1265 -153.1721 -167.9120 -1.5482 5.6063 5.1986

JOB |

Energies

Energy Value Units
SCF Done: -1233.01945051 Eh
Zero-point correction 0.503435 Eh
Thermal correction to Energy 0.533684 Eh
Thermal correction to Enthalpy 0.534628 Eh
Thermal correction to Gibbs Free Energy 0.436300 Eh
Sum of electronic and zero-point Energies -1232.516016 Eh
Sum of electronic and thermal Energies -1232.485767 Eh
Sum of electronic and thermal Enthalpies -1232.484822 Eh
Sum of electronic and thermal Free Energies -1232.583150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 0.4677 2.2829 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1237 -152.9970 -168.2872 2.1234 -4.6840 4.9713

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