GENERAL INFO

Title: 000099632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 3 N 3
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: -772.480730695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2930 0.4099 0.2722 4.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7307 -81.3961 -79.3229 1.5490 1.5057 -0.2622

JOB |

Energies

Energy Value Units
SCF Done: -772.480717514 Eh
Zero-point correction 0.153483 Eh
Thermal correction to Energy 0.167213 Eh
Thermal correction to Enthalpy 0.168157 Eh
Thermal correction to Gibbs Free Energy 0.112053 Eh
Sum of electronic and zero-point Energies -772.327234 Eh
Sum of electronic and thermal Energies -772.313505 Eh
Sum of electronic and thermal Enthalpies -772.312561 Eh
Sum of electronic and thermal Free Energies -772.368664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3134 -0.2588 -0.0215 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3115 -81.3751 -79.5378 -0.8485 -0.4054 0.6159

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