GENERAL INFO

Title: 000115264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -843.660963745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3999 0.7630 -2.6807 2.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6140 -100.8413 -124.8113 -7.1631 13.9440 1.5282

JOB |

Energies

Energy Value Units
SCF Done: -843.660978671 Eh
Zero-point correction 0.266972 Eh
Thermal correction to Energy 0.282253 Eh
Thermal correction to Enthalpy 0.283197 Eh
Thermal correction to Gibbs Free Energy 0.224966 Eh
Sum of electronic and zero-point Energies -843.394007 Eh
Sum of electronic and thermal Energies -843.378726 Eh
Sum of electronic and thermal Enthalpies -843.377782 Eh
Sum of electronic and thermal Free Energies -843.436013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4018 0.7046 -2.6964 2.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6368 -100.9966 -124.6887 -6.7010 13.7305 1.2556

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