GENERAL INFO

Title: 000121053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92675
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: -575.829978504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2750 3.6360 -0.0019 3.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0552 -87.9987 -77.7738 13.8993 -0.0021 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -575.829978231 Eh
Zero-point correction 0.186629 Eh
Thermal correction to Energy 0.197053 Eh
Thermal correction to Enthalpy 0.197997 Eh
Thermal correction to Gibbs Free Energy 0.149875 Eh
Sum of electronic and zero-point Energies -575.643350 Eh
Sum of electronic and thermal Energies -575.632925 Eh
Sum of electronic and thermal Enthalpies -575.631981 Eh
Sum of electronic and thermal Free Energies -575.680103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2904 3.6305 -0.0033 3.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1001 -87.7243 -77.7738 -13.8352 0.0165 0.0254

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