GENERAL INFO

Title: 000069578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 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: -413.950463402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4089 0.0004 -0.0003 3.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3358 -34.2437 -34.2433 -0.0002 0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -413.950463785 Eh
Zero-point correction 0.031020 Eh
Thermal correction to Energy 0.036718 Eh
Thermal correction to Enthalpy 0.037662 Eh
Thermal correction to Gibbs Free Energy 0.001684 Eh
Sum of electronic and zero-point Energies -413.919444 Eh
Sum of electronic and thermal Energies -413.913746 Eh
Sum of electronic and thermal Enthalpies -413.912801 Eh
Sum of electronic and thermal Free Energies -413.948779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4089 -0.0004 0.0002 3.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4920 -34.2439 -34.2431 0.0008 -0.0003 0.0000

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