GENERAL INFO

Title: 000009868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -377.191351611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0746 -0.0001 -0.0009 3.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2060 -29.2518 -29.2521 -0.0003 0.0010 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -377.191354358 Eh
Zero-point correction 0.050272 Eh
Thermal correction to Energy 0.055364 Eh
Thermal correction to Enthalpy 0.056309 Eh
Thermal correction to Gibbs Free Energy 0.022186 Eh
Sum of electronic and zero-point Energies -377.141082 Eh
Sum of electronic and thermal Energies -377.135990 Eh
Sum of electronic and thermal Enthalpies -377.135046 Eh
Sum of electronic and thermal Free Energies -377.169168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0746 -0.0004 0.0011 3.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3064 -29.2525 -29.2514 -0.0007 0.0017 0.0001

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