GENERAL INFO

Title: 000136204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -640.301645437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2450 0.0050 0.4228 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7954 -75.5136 -93.7155 0.0453 -0.8796 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -640.301641635 Eh
Zero-point correction 0.225848 Eh
Thermal correction to Energy 0.238682 Eh
Thermal correction to Enthalpy 0.239626 Eh
Thermal correction to Gibbs Free Energy 0.183733 Eh
Sum of electronic and zero-point Energies -640.075793 Eh
Sum of electronic and thermal Energies -640.062960 Eh
Sum of electronic and thermal Enthalpies -640.062016 Eh
Sum of electronic and thermal Free Energies -640.117908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2480 -0.0035 0.4065 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5142 -75.5136 -93.7251 0.0167 0.9576 0.0045

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