GENERAL INFO

Title: 000263828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167379
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: -924.563872325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7341 0.8107 -1.3846 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8475 -126.8876 -131.4439 -3.4752 0.3634 3.3981

JOB |

Energies

Energy Value Units
SCF Done: -924.563870878 Eh
Zero-point correction 0.365999 Eh
Thermal correction to Energy 0.386093 Eh
Thermal correction to Enthalpy 0.387037 Eh
Thermal correction to Gibbs Free Energy 0.315820 Eh
Sum of electronic and zero-point Energies -924.197872 Eh
Sum of electronic and thermal Energies -924.177778 Eh
Sum of electronic and thermal Enthalpies -924.176834 Eh
Sum of electronic and thermal Free Energies -924.248051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 -0.1356 -1.5856 1.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6699 -124.9921 -133.3725 -3.2862 -1.5380 -0.4576

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