GENERAL INFO

Title: 000142725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1001.82506443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1005 -0.6152 0.9256 1.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2628 -130.9303 -138.2894 3.2877 6.3248 -2.8636

JOB |

Energies

Energy Value Units
SCF Done: -1001.82507690 Eh
Zero-point correction 0.398019 Eh
Thermal correction to Energy 0.420192 Eh
Thermal correction to Enthalpy 0.421136 Eh
Thermal correction to Gibbs Free Energy 0.346071 Eh
Sum of electronic and zero-point Energies -1001.427058 Eh
Sum of electronic and thermal Energies -1001.404885 Eh
Sum of electronic and thermal Enthalpies -1001.403941 Eh
Sum of electronic and thermal Free Energies -1001.479005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 -0.6521 0.9031 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8136 -131.0326 -138.5453 3.5675 6.5547 -2.7970

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