GENERAL INFO

Title: 000187086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -652.166629645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1823 1.5425 1.0587 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2600 -84.9709 -89.2246 5.3026 4.0190 0.3434

JOB |

Energies

Energy Value Units
SCF Done: -652.166631684 Eh
Zero-point correction 0.214704 Eh
Thermal correction to Energy 0.226945 Eh
Thermal correction to Enthalpy 0.227890 Eh
Thermal correction to Gibbs Free Energy 0.176147 Eh
Sum of electronic and zero-point Energies -651.951928 Eh
Sum of electronic and thermal Energies -651.939686 Eh
Sum of electronic and thermal Enthalpies -651.938742 Eh
Sum of electronic and thermal Free Energies -651.990485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1896 1.5280 1.0781 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2586 -84.6455 -89.2809 5.0449 3.8593 0.4734

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