GENERAL INFO

Title: 000032113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -729.480429876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2682 2.5952 -1.0352 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8471 -102.0862 -103.0123 3.1759 -11.7438 2.6859

JOB |

Energies

Energy Value Units
SCF Done: -729.480444784 Eh
Zero-point correction 0.246060 Eh
Thermal correction to Energy 0.260735 Eh
Thermal correction to Enthalpy 0.261679 Eh
Thermal correction to Gibbs Free Energy 0.203539 Eh
Sum of electronic and zero-point Energies -729.234385 Eh
Sum of electronic and thermal Energies -729.219710 Eh
Sum of electronic and thermal Enthalpies -729.218766 Eh
Sum of electronic and thermal Free Energies -729.276905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2063 -2.7491 0.6340 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8718 -105.6848 -100.9391 8.1912 6.0015 -1.1603

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