GENERAL INFO

Title: 000283001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.627008346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7223 -0.0001 4.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6434 -95.9482 -112.8225 0.0001 -0.0058 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -805.627008346 Eh
Zero-point correction 0.257533 Eh
Thermal correction to Energy 0.273979 Eh
Thermal correction to Enthalpy 0.274923 Eh
Thermal correction to Gibbs Free Energy 0.213041 Eh
Sum of electronic and zero-point Energies -805.369475 Eh
Sum of electronic and thermal Energies -805.353029 Eh
Sum of electronic and thermal Enthalpies -805.352085 Eh
Sum of electronic and thermal Free Energies -805.413967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7223 -0.0001 4.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6434 -96.4669 -112.8225 0.0000 0.0058 0.0001

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