GENERAL INFO

Title: 000167752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103301
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: -920.973077408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2250 1.0643 -1.2780 2.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0694 -108.4719 -135.2721 5.6256 1.4739 -5.8948

JOB |

Energies

Energy Value Units
SCF Done: -920.973076980 Eh
Zero-point correction 0.300282 Eh
Thermal correction to Energy 0.318097 Eh
Thermal correction to Enthalpy 0.319041 Eh
Thermal correction to Gibbs Free Energy 0.255668 Eh
Sum of electronic and zero-point Energies -920.672795 Eh
Sum of electronic and thermal Energies -920.654980 Eh
Sum of electronic and thermal Enthalpies -920.654036 Eh
Sum of electronic and thermal Free Energies -920.717409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2289 1.0621 1.2762 2.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1961 -108.5986 -135.1467 -5.6621 1.7623 5.9828

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