GENERAL INFO

Title: 000242686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.782607952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8015 -0.8382 4.7657 5.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3121 -115.5202 -122.5476 1.0154 -17.4300 -2.2940

JOB |

Energies

Energy Value Units
SCF Done: -880.782606614 Eh
Zero-point correction 0.265060 Eh
Thermal correction to Energy 0.280798 Eh
Thermal correction to Enthalpy 0.281742 Eh
Thermal correction to Gibbs Free Energy 0.222441 Eh
Sum of electronic and zero-point Energies -880.517546 Eh
Sum of electronic and thermal Energies -880.501808 Eh
Sum of electronic and thermal Enthalpies -880.500864 Eh
Sum of electronic and thermal Free Energies -880.560166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7661 -0.7999 4.7927 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5460 -115.4916 -123.0752 1.0749 -16.9421 -2.5019

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