GENERAL INFO

Title: 000187419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111643
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: -922.165039903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8402 -2.0577 0.2778 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5161 -116.3778 -132.4485 8.5065 3.1688 3.2335

JOB |

Energies

Energy Value Units
SCF Done: -922.164996990 Eh
Zero-point correction 0.322719 Eh
Thermal correction to Energy 0.341005 Eh
Thermal correction to Enthalpy 0.341950 Eh
Thermal correction to Gibbs Free Energy 0.277073 Eh
Sum of electronic and zero-point Energies -921.842278 Eh
Sum of electronic and thermal Energies -921.823992 Eh
Sum of electronic and thermal Enthalpies -921.823047 Eh
Sum of electronic and thermal Free Energies -921.887924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9482 1.9017 0.2642 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5627 -115.2483 -132.6786 7.4334 -2.8439 -2.9313

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