GENERAL INFO

Title: 000187503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -922.202237862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 -0.2781 -0.2198 0.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9658 -118.7567 -127.3949 -16.2264 -5.8756 1.4627

JOB |

Energies

Energy Value Units
SCF Done: -922.202261358 Eh
Zero-point correction 0.322031 Eh
Thermal correction to Energy 0.340743 Eh
Thermal correction to Enthalpy 0.341687 Eh
Thermal correction to Gibbs Free Energy 0.275057 Eh
Sum of electronic and zero-point Energies -921.880230 Eh
Sum of electronic and thermal Energies -921.861519 Eh
Sum of electronic and thermal Enthalpies -921.860574 Eh
Sum of electronic and thermal Free Energies -921.927204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -0.3152 0.1652 0.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3868 -117.9294 -127.8143 16.6242 -3.4423 0.3151

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