GENERAL INFO

Title: 000076572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48716
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: -652.198266627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3946 1.7563 -0.3682 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5965 -81.3470 -91.2745 -8.1031 1.2622 -1.9447

JOB |

Energies

Energy Value Units
SCF Done: -652.198218405 Eh
Zero-point correction 0.213083 Eh
Thermal correction to Energy 0.226358 Eh
Thermal correction to Enthalpy 0.227302 Eh
Thermal correction to Gibbs Free Energy 0.170687 Eh
Sum of electronic and zero-point Energies -651.985136 Eh
Sum of electronic and thermal Energies -651.971860 Eh
Sum of electronic and thermal Enthalpies -651.970916 Eh
Sum of electronic and thermal Free Energies -652.027532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5301 -1.7591 -0.0137 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6700 -79.7151 -91.6482 8.1935 0.1351 -0.0012

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