GENERAL INFO

Title: 000134161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -817.800939359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2761 1.1496 -0.8520 5.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8813 -84.3725 -93.4762 0.6236 6.3353 -0.5335

JOB |

Energies

Energy Value Units
SCF Done: -817.800934076 Eh
Zero-point correction 0.216486 Eh
Thermal correction to Energy 0.228883 Eh
Thermal correction to Enthalpy 0.229827 Eh
Thermal correction to Gibbs Free Energy 0.178069 Eh
Sum of electronic and zero-point Energies -817.584448 Eh
Sum of electronic and thermal Energies -817.572051 Eh
Sum of electronic and thermal Enthalpies -817.571107 Eh
Sum of electronic and thermal Free Energies -817.622865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2930 1.0954 -0.8175 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2312 -84.3125 -93.6038 0.2494 6.2657 -0.4175

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