GENERAL INFO

Title: 000010001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -471.716540703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6144 0.0730 0.8263 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7479 -41.5331 -40.5702 -2.5233 2.3106 1.7647

JOB |

Energies

Energy Value Units
SCF Done: -471.716556405 Eh
Zero-point correction 0.095199 Eh
Thermal correction to Energy 0.103167 Eh
Thermal correction to Enthalpy 0.104111 Eh
Thermal correction to Gibbs Free Energy 0.062455 Eh
Sum of electronic and zero-point Energies -471.621357 Eh
Sum of electronic and thermal Energies -471.613390 Eh
Sum of electronic and thermal Enthalpies -471.612445 Eh
Sum of electronic and thermal Free Energies -471.654102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6429 0.2329 0.6528 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5199 -40.8317 -41.5126 -1.9420 2.5700 1.8944

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