GENERAL INFO

Title: 000076804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 3 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: -663.187260867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1308 0.1050 -0.1915 3.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3375 -60.9275 -70.3753 0.2775 0.9785 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -663.187262276 Eh
Zero-point correction 0.146088 Eh
Thermal correction to Energy 0.156524 Eh
Thermal correction to Enthalpy 0.157468 Eh
Thermal correction to Gibbs Free Energy 0.109261 Eh
Sum of electronic and zero-point Energies -663.041174 Eh
Sum of electronic and thermal Energies -663.030739 Eh
Sum of electronic and thermal Enthalpies -663.029795 Eh
Sum of electronic and thermal Free Energies -663.078001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1323 0.0960 0.1704 3.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8901 -60.9262 -70.3983 -0.2036 1.0072 0.0656

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