GENERAL INFO

Title: 000001451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 O 2
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: -1120.72826036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2550 -0.5886 -1.3352 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2800 -159.3972 -158.5593 14.8249 -1.5665 3.9703

JOB |

Energies

Energy Value Units
SCF Done: -1120.72823702 Eh
Zero-point correction 0.507209 Eh
Thermal correction to Energy 0.531627 Eh
Thermal correction to Enthalpy 0.532571 Eh
Thermal correction to Gibbs Free Energy 0.453793 Eh
Sum of electronic and zero-point Energies -1120.221028 Eh
Sum of electronic and thermal Energies -1120.196610 Eh
Sum of electronic and thermal Enthalpies -1120.195666 Eh
Sum of electronic and thermal Free Energies -1120.274444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2758 -0.7562 -1.2269 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0260 -158.0414 -159.4994 14.6033 -3.4949 3.4889

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