GENERAL INFO

Title: 000027876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -805.622114016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7598 0.0019 1.6152 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1550 -94.1920 -116.0966 0.0114 6.7636 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -805.622110903 Eh
Zero-point correction 0.259466 Eh
Thermal correction to Energy 0.273679 Eh
Thermal correction to Enthalpy 0.274624 Eh
Thermal correction to Gibbs Free Energy 0.217455 Eh
Sum of electronic and zero-point Energies -805.362645 Eh
Sum of electronic and thermal Energies -805.348431 Eh
Sum of electronic and thermal Enthalpies -805.347487 Eh
Sum of electronic and thermal Free Energies -805.404656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7502 0.0012 1.6256 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5932 -94.1920 -116.2070 0.0070 6.4909 -0.0017

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