GENERAL INFO

Title: 000137407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71042
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: -919.789535799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 -1.9713 -1.8886 2.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2580 -110.8944 -135.3395 9.4005 5.8955 -2.0739

JOB |

Energies

Energy Value Units
SCF Done: -919.789618085 Eh
Zero-point correction 0.279307 Eh
Thermal correction to Energy 0.295481 Eh
Thermal correction to Enthalpy 0.296425 Eh
Thermal correction to Gibbs Free Energy 0.236678 Eh
Sum of electronic and zero-point Energies -919.510311 Eh
Sum of electronic and thermal Energies -919.494137 Eh
Sum of electronic and thermal Enthalpies -919.493193 Eh
Sum of electronic and thermal Free Energies -919.552940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8740 -2.0117 -1.8722 2.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0617 -110.2219 -135.3888 9.5202 5.4699 -2.0559

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