GENERAL INFO

Title: 000164197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 2 N 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: -638.916682039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 1.5026 0.2811 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5124 -67.4773 -77.0096 1.0119 0.2838 -2.6040

JOB |

Energies

Energy Value Units
SCF Done: -638.916682133 Eh
Zero-point correction 0.143588 Eh
Thermal correction to Energy 0.153844 Eh
Thermal correction to Enthalpy 0.154788 Eh
Thermal correction to Gibbs Free Energy 0.107127 Eh
Sum of electronic and zero-point Energies -638.773094 Eh
Sum of electronic and thermal Energies -638.762838 Eh
Sum of electronic and thermal Enthalpies -638.761894 Eh
Sum of electronic and thermal Free Energies -638.809555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 -1.5028 0.2796 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5007 -67.3948 -77.0030 1.1049 -0.3038 2.5974

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