GENERAL INFO

Title: 000007189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -653.131894217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2038 3.2814 0.3255 3.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3543 -88.5811 -100.4592 4.4682 -0.0333 1.2980

JOB |

Energies

Energy Value Units
SCF Done: -653.131885413 Eh
Zero-point correction 0.220677 Eh
Thermal correction to Energy 0.233979 Eh
Thermal correction to Enthalpy 0.234923 Eh
Thermal correction to Gibbs Free Energy 0.177540 Eh
Sum of electronic and zero-point Energies -652.911208 Eh
Sum of electronic and thermal Energies -652.897906 Eh
Sum of electronic and thermal Enthalpies -652.896962 Eh
Sum of electronic and thermal Free Energies -652.954345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2016 3.2982 0.0446 3.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3506 -88.4927 -100.6098 -4.4454 -0.3570 -0.1885

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