GENERAL INFO

Title: 000072861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 2
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: -650.983433802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.7594 -0.2644 0.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4601 -86.7392 -88.3803 -0.1110 -0.1289 -2.3394

JOB |

Energies

Energy Value Units
SCF Done: -650.983433113 Eh
Zero-point correction 0.192744 Eh
Thermal correction to Energy 0.204038 Eh
Thermal correction to Enthalpy 0.204982 Eh
Thermal correction to Gibbs Free Energy 0.155284 Eh
Sum of electronic and zero-point Energies -650.790689 Eh
Sum of electronic and thermal Energies -650.779395 Eh
Sum of electronic and thermal Enthalpies -650.778451 Eh
Sum of electronic and thermal Free Energies -650.828149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.7630 0.2537 0.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4589 -86.6024 -88.4579 -0.0014 0.0013 -2.3115

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