GENERAL INFO

Title: 000081315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -921.009453899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4009 -0.9139 -0.4488 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2995 -113.1787 -132.7419 -0.6411 1.1111 -0.2692

JOB |

Energies

Energy Value Units
SCF Done: -921.009452058 Eh
Zero-point correction 0.301113 Eh
Thermal correction to Energy 0.318587 Eh
Thermal correction to Enthalpy 0.319531 Eh
Thermal correction to Gibbs Free Energy 0.254744 Eh
Sum of electronic and zero-point Energies -920.708339 Eh
Sum of electronic and thermal Energies -920.690865 Eh
Sum of electronic and thermal Enthalpies -920.689921 Eh
Sum of electronic and thermal Free Energies -920.754708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3802 -0.9561 0.4706 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2917 -113.1635 -132.7551 0.6244 1.1249 -0.0249

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