GENERAL INFO

Title: 000068028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 3 O 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: -490.363666960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0326 4.4479 0.0469 4.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7227 -36.7960 -38.7817 5.3687 0.0417 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -490.363664475 Eh
Zero-point correction 0.058697 Eh
Thermal correction to Energy 0.065693 Eh
Thermal correction to Enthalpy 0.066637 Eh
Thermal correction to Gibbs Free Energy 0.027103 Eh
Sum of electronic and zero-point Energies -490.304967 Eh
Sum of electronic and thermal Energies -490.297971 Eh
Sum of electronic and thermal Enthalpies -490.297027 Eh
Sum of electronic and thermal Free Energies -490.336561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1106 4.4293 0.0055 4.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4011 -37.0064 -38.7820 -5.7456 0.0013 0.0144

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