GENERAL INFO

Title: 000096094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 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: -700.210391717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0002 -2.4363 2.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2274 -71.5093 -90.1766 0.0055 -0.0017 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -700.210391717 Eh
Zero-point correction 0.189275 Eh
Thermal correction to Energy 0.200712 Eh
Thermal correction to Enthalpy 0.201656 Eh
Thermal correction to Gibbs Free Energy 0.150316 Eh
Sum of electronic and zero-point Energies -700.021116 Eh
Sum of electronic and thermal Energies -700.009680 Eh
Sum of electronic and thermal Enthalpies -700.008736 Eh
Sum of electronic and thermal Free Energies -700.060076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0013 2.4363 2.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2274 -71.5093 -89.9926 -0.0085 0.0016 -0.0085

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