GENERAL INFO

Title: 000151974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99080
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: -919.746145694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4938 0.8360 -0.4351 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0387 -109.8452 -137.1524 -4.4661 4.6979 2.8636

JOB |

Energies

Energy Value Units
SCF Done: -919.746146370 Eh
Zero-point correction 0.277915 Eh
Thermal correction to Energy 0.294578 Eh
Thermal correction to Enthalpy 0.295522 Eh
Thermal correction to Gibbs Free Energy 0.234050 Eh
Sum of electronic and zero-point Energies -919.468231 Eh
Sum of electronic and thermal Energies -919.451569 Eh
Sum of electronic and thermal Enthalpies -919.450625 Eh
Sum of electronic and thermal Free Energies -919.512096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 -0.8463 0.4188 1.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9320 -109.9496 -136.9917 4.7096 -4.7538 3.4187

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