GENERAL INFO

Title: 000003102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -575.838082601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 3.4613 -0.0025 3.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5002 -82.5113 -82.9156 0.0117 -2.5137 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -575.838088063 Eh
Zero-point correction 0.187877 Eh
Thermal correction to Energy 0.198795 Eh
Thermal correction to Enthalpy 0.199739 Eh
Thermal correction to Gibbs Free Energy 0.150241 Eh
Sum of electronic and zero-point Energies -575.650211 Eh
Sum of electronic and thermal Energies -575.639294 Eh
Sum of electronic and thermal Enthalpies -575.638349 Eh
Sum of electronic and thermal Free Energies -575.687847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.4612 -0.0018 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5951 -82.6175 -82.8207 0.0063 2.8720 -0.0085

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