GENERAL INFO

Title: 000223320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131902
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: -880.781986067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9172 4.5079 0.0672 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4201 -123.4149 -118.7442 -12.3562 0.0871 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -880.781985338 Eh
Zero-point correction 0.265849 Eh
Thermal correction to Energy 0.281452 Eh
Thermal correction to Enthalpy 0.282396 Eh
Thermal correction to Gibbs Free Energy 0.223533 Eh
Sum of electronic and zero-point Energies -880.516137 Eh
Sum of electronic and thermal Energies -880.500534 Eh
Sum of electronic and thermal Enthalpies -880.499589 Eh
Sum of electronic and thermal Free Energies -880.558452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9186 -4.5072 0.0728 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1430 -123.6588 -118.7444 -12.0877 -0.0794 0.0383

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