GENERAL INFO

Title: 000034804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1
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: -613.907741077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1871 1.5466 -0.0052 4.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9334 -74.6690 -91.0359 11.5312 -0.0308 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -613.907741231 Eh
Zero-point correction 0.193723 Eh
Thermal correction to Energy 0.204858 Eh
Thermal correction to Enthalpy 0.205802 Eh
Thermal correction to Gibbs Free Energy 0.156576 Eh
Sum of electronic and zero-point Energies -613.714018 Eh
Sum of electronic and thermal Energies -613.702883 Eh
Sum of electronic and thermal Enthalpies -613.701939 Eh
Sum of electronic and thermal Free Energies -613.751165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1860 1.5497 0.0049 4.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5686 -74.6440 -91.0359 -11.4273 -0.0283 -0.0142

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