GENERAL INFO

Title: 000069908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49530
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: -653.169066354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5137 -2.8440 -0.0005 4.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5915 -81.1230 -97.2443 -11.5846 -0.0045 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -653.169067603 Eh
Zero-point correction 0.221279 Eh
Thermal correction to Energy 0.234013 Eh
Thermal correction to Enthalpy 0.234957 Eh
Thermal correction to Gibbs Free Energy 0.181965 Eh
Sum of electronic and zero-point Energies -652.947788 Eh
Sum of electronic and thermal Energies -652.935055 Eh
Sum of electronic and thermal Enthalpies -652.934111 Eh
Sum of electronic and thermal Free Energies -652.987103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4806 2.8845 -0.0005 4.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7150 -81.5779 -97.2443 -11.6669 0.0041 0.0006

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