GENERAL INFO

Title: 000125832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65763
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: -613.857331240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 -0.8370 2.1452 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5600 -74.8229 -94.5015 -3.7546 8.5783 4.7549

JOB |

Energies

Energy Value Units
SCF Done: -613.857325207 Eh
Zero-point correction 0.194266 Eh
Thermal correction to Energy 0.204779 Eh
Thermal correction to Enthalpy 0.205723 Eh
Thermal correction to Gibbs Free Energy 0.158168 Eh
Sum of electronic and zero-point Energies -613.663060 Eh
Sum of electronic and thermal Energies -613.652546 Eh
Sum of electronic and thermal Enthalpies -613.651602 Eh
Sum of electronic and thermal Free Energies -613.699158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2714 0.7740 -2.1724 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3989 -74.5813 -94.7820 3.4522 -8.5631 4.1581

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