GENERAL INFO

Title: 000123077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91596
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: -613.912491555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4497 0.0700 0.0000 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9601 -75.5449 -94.1571 4.5209 0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -613.912485766 Eh
Zero-point correction 0.194713 Eh
Thermal correction to Energy 0.205521 Eh
Thermal correction to Enthalpy 0.206465 Eh
Thermal correction to Gibbs Free Energy 0.158467 Eh
Sum of electronic and zero-point Energies -613.717773 Eh
Sum of electronic and thermal Energies -613.706965 Eh
Sum of electronic and thermal Enthalpies -613.706021 Eh
Sum of electronic and thermal Free Energies -613.754019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4505 0.0499 0.0000 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9609 -75.6713 -94.1572 4.3259 0.0004 -0.0009

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