GENERAL INFO

Title: 000043489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29234
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: -575.854233776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 0.6052 0.0000 0.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6928 -72.9548 -86.8636 0.7100 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.854228132 Eh
Zero-point correction 0.188138 Eh
Thermal correction to Energy 0.197976 Eh
Thermal correction to Enthalpy 0.198920 Eh
Thermal correction to Gibbs Free Energy 0.152894 Eh
Sum of electronic and zero-point Energies -575.666090 Eh
Sum of electronic and thermal Energies -575.656252 Eh
Sum of electronic and thermal Enthalpies -575.655308 Eh
Sum of electronic and thermal Free Energies -575.701335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1541 0.6102 0.0000 0.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6691 -72.9413 -86.8635 -0.5376 0.0001 0.0000

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