GENERAL INFO

Title: 000296694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.114903689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0642 -3.7249 -1.6797 4.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9163 -137.0564 -137.0674 3.8078 7.2078 -1.9083

JOB |

Energies

Energy Value Units
SCF Done: -923.114938435 Eh
Zero-point correction 0.327967 Eh
Thermal correction to Energy 0.347328 Eh
Thermal correction to Enthalpy 0.348272 Eh
Thermal correction to Gibbs Free Energy 0.277761 Eh
Sum of electronic and zero-point Energies -922.786971 Eh
Sum of electronic and thermal Energies -922.767610 Eh
Sum of electronic and thermal Enthalpies -922.766666 Eh
Sum of electronic and thermal Free Energies -922.837177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -4.0537 -0.5172 4.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3921 -137.8476 -135.6428 6.0384 6.4804 -1.0919

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