GENERAL INFO

Title: 000019149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.741236502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0749 1.2028 -0.1180 1.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6102 -107.4246 -107.6723 0.0880 4.1617 0.8826

JOB |

Energies

Energy Value Units
SCF Done: -880.741200444 Eh
Zero-point correction 0.263571 Eh
Thermal correction to Energy 0.280339 Eh
Thermal correction to Enthalpy 0.281283 Eh
Thermal correction to Gibbs Free Energy 0.216095 Eh
Sum of electronic and zero-point Energies -880.477629 Eh
Sum of electronic and thermal Energies -880.460861 Eh
Sum of electronic and thermal Enthalpies -880.459917 Eh
Sum of electronic and thermal Free Energies -880.525106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 0.8255 -0.0318 1.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3601 -108.0123 -107.9448 1.6928 4.5952 -0.4894

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