GENERAL INFO

Title: 000104889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.791991928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0172 -0.4353 -0.3922 1.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5269 -108.4988 -137.2655 0.3449 5.7657 -0.9473

JOB |

Energies

Energy Value Units
SCF Done: -919.791989602 Eh
Zero-point correction 0.279354 Eh
Thermal correction to Energy 0.295668 Eh
Thermal correction to Enthalpy 0.296612 Eh
Thermal correction to Gibbs Free Energy 0.236270 Eh
Sum of electronic and zero-point Energies -919.512636 Eh
Sum of electronic and thermal Energies -919.496322 Eh
Sum of electronic and thermal Enthalpies -919.495378 Eh
Sum of electronic and thermal Free Energies -919.555719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0182 -0.4309 0.3944 1.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2895 -108.4969 -137.2059 -0.4889 5.9177 1.1324

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