GENERAL INFO

Title: 000229125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.521179527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 -0.0852 1.3623 1.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1300 -130.3771 -124.1801 2.6942 2.9916 1.2058

JOB |

Energies

Energy Value Units
SCF Done: -924.521179412 Eh
Zero-point correction 0.361014 Eh
Thermal correction to Energy 0.382949 Eh
Thermal correction to Enthalpy 0.383894 Eh
Thermal correction to Gibbs Free Energy 0.307275 Eh
Sum of electronic and zero-point Energies -924.160166 Eh
Sum of electronic and thermal Energies -924.138230 Eh
Sum of electronic and thermal Enthalpies -924.137286 Eh
Sum of electronic and thermal Free Energies -924.213904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 -0.5616 -1.2603 1.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5499 -130.5208 -124.1635 0.1149 2.8719 1.0955

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