GENERAL INFO

Title: 000084413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.269737156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1553 3.0709 1.9377 5.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1935 -100.5982 -98.2682 4.5438 7.7560 1.4085

JOB |

Energies

Energy Value Units
SCF Done: -728.269717110 Eh
Zero-point correction 0.224424 Eh
Thermal correction to Energy 0.238779 Eh
Thermal correction to Enthalpy 0.239723 Eh
Thermal correction to Gibbs Free Energy 0.180848 Eh
Sum of electronic and zero-point Energies -728.045293 Eh
Sum of electronic and thermal Energies -728.030938 Eh
Sum of electronic and thermal Enthalpies -728.029994 Eh
Sum of electronic and thermal Free Energies -728.088869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0312 -3.7687 -0.0249 5.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5664 -98.7102 -100.6578 7.1991 -2.0889 -1.4137

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