GENERAL INFO

Title: 000135396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1080.37174618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 0.7756 0.0786 0.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2534 -140.3127 -160.6595 -3.3301 0.4894 1.7573

JOB |

Energies

Energy Value Units
SCF Done: -1080.37180138 Eh
Zero-point correction 0.453168 Eh
Thermal correction to Energy 0.478556 Eh
Thermal correction to Enthalpy 0.479500 Eh
Thermal correction to Gibbs Free Energy 0.397897 Eh
Sum of electronic and zero-point Energies -1079.918633 Eh
Sum of electronic and thermal Energies -1079.893246 Eh
Sum of electronic and thermal Enthalpies -1079.892302 Eh
Sum of electronic and thermal Free Energies -1079.973905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4590 -0.7992 0.0068 0.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3798 -139.7763 -160.8028 3.5778 -0.0932 -0.7758

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