GENERAL INFO

Title: 000007107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3078
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: -575.842747908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4759 0.0002 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4147 -71.8513 -87.0392 0.0001 -0.0003 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -575.842747901 Eh
Zero-point correction 0.188922 Eh
Thermal correction to Energy 0.199043 Eh
Thermal correction to Enthalpy 0.199987 Eh
Thermal correction to Gibbs Free Energy 0.152639 Eh
Sum of electronic and zero-point Energies -575.653826 Eh
Sum of electronic and thermal Energies -575.643705 Eh
Sum of electronic and thermal Enthalpies -575.642760 Eh
Sum of electronic and thermal Free Energies -575.690109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4759 0.0002 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4147 -71.8807 -87.0392 0.0001 -0.0003 -0.0021

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