GENERAL INFO

Title: 000047502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 1
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: -830.614228871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3029 -2.0339 -0.0002 2.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8937 -101.7272 -122.5864 -8.7069 -0.0010 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -830.614229888 Eh
Zero-point correction 0.257377 Eh
Thermal correction to Energy 0.271205 Eh
Thermal correction to Enthalpy 0.272149 Eh
Thermal correction to Gibbs Free Energy 0.217401 Eh
Sum of electronic and zero-point Energies -830.356852 Eh
Sum of electronic and thermal Energies -830.343025 Eh
Sum of electronic and thermal Enthalpies -830.342081 Eh
Sum of electronic and thermal Free Energies -830.396829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3252 2.0195 -0.0002 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9714 -101.6071 -122.5864 -8.6174 0.0009 -0.0014

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