GENERAL INFO

Title: 000012672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -415.207797823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2551 -0.9270 0.1254 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0936 -32.1824 -36.5436 0.4274 -0.0818 -0.4568

JOB |

Energies

Energy Value Units
SCF Done: -415.207800892 Eh
Zero-point correction 0.054433 Eh
Thermal correction to Energy 0.059677 Eh
Thermal correction to Enthalpy 0.060621 Eh
Thermal correction to Gibbs Free Energy 0.025582 Eh
Sum of electronic and zero-point Energies -415.153368 Eh
Sum of electronic and thermal Energies -415.148124 Eh
Sum of electronic and thermal Enthalpies -415.147180 Eh
Sum of electronic and thermal Free Energies -415.182219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2359 1.0002 -0.0030 3.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8599 -32.0819 -36.5913 -0.5696 -0.0087 0.0043

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