GENERAL INFO

Title: 000159355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -963.657848116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0407 -0.4920 -0.3908 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0646 -126.1977 -134.4398 -3.5386 15.7903 -1.9407

JOB |

Energies

Energy Value Units
SCF Done: -963.657826690 Eh
Zero-point correction 0.390794 Eh
Thermal correction to Energy 0.411826 Eh
Thermal correction to Enthalpy 0.412770 Eh
Thermal correction to Gibbs Free Energy 0.343036 Eh
Sum of electronic and zero-point Energies -963.267033 Eh
Sum of electronic and thermal Energies -963.246000 Eh
Sum of electronic and thermal Enthalpies -963.245056 Eh
Sum of electronic and thermal Free Energies -963.314790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0468 -0.4741 -0.3477 4.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2916 -126.1317 -134.1497 -3.9723 15.1843 -1.7694

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