GENERAL INFO

Title: 000154179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97863
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: -919.777459759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4388 1.7778 -0.1819 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8968 -115.7199 -132.2698 -10.5699 2.4826 -4.7532

JOB |

Energies

Energy Value Units
SCF Done: -919.777426796 Eh
Zero-point correction 0.278722 Eh
Thermal correction to Energy 0.295234 Eh
Thermal correction to Enthalpy 0.296178 Eh
Thermal correction to Gibbs Free Energy 0.235221 Eh
Sum of electronic and zero-point Energies -919.498705 Eh
Sum of electronic and thermal Energies -919.482193 Eh
Sum of electronic and thermal Enthalpies -919.481249 Eh
Sum of electronic and thermal Free Energies -919.542206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4815 1.6989 -0.1048 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7382 -114.6299 -132.5289 -9.8064 2.0021 -4.3596

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