GENERAL INFO

Title: 000292997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2
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: -999.453026985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.9152 0.0002 0.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4069 -134.6923 -151.5329 -0.0055 8.4383 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -999.453029133 Eh
Zero-point correction 0.350087 Eh
Thermal correction to Energy 0.372975 Eh
Thermal correction to Enthalpy 0.373919 Eh
Thermal correction to Gibbs Free Energy 0.296387 Eh
Sum of electronic and zero-point Energies -999.102942 Eh
Sum of electronic and thermal Energies -999.080055 Eh
Sum of electronic and thermal Enthalpies -999.079110 Eh
Sum of electronic and thermal Free Energies -999.156642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 0.9152 0.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4300 -151.5096 -134.8603 8.5018 -0.0056 -0.0022

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