GENERAL INFO

Title: 000088562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56404
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: -652.196059683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1557 -0.2053 0.0772 1.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3130 -101.3206 -88.6586 3.8367 0.0589 0.7750

JOB |

Energies

Energy Value Units
SCF Done: -652.196035148 Eh
Zero-point correction 0.211042 Eh
Thermal correction to Energy 0.225297 Eh
Thermal correction to Enthalpy 0.226241 Eh
Thermal correction to Gibbs Free Energy 0.168574 Eh
Sum of electronic and zero-point Energies -651.984993 Eh
Sum of electronic and thermal Energies -651.970738 Eh
Sum of electronic and thermal Enthalpies -651.969794 Eh
Sum of electronic and thermal Free Energies -652.027461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1584 0.1953 0.0615 1.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3324 -101.2748 -88.6115 4.2949 -0.2762 0.0576

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