GENERAL INFO

Title: 000009665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -375.923727371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0586 1.7392 -0.0002 1.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7010 -25.0296 -26.1876 1.5785 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -375.923723694 Eh
Zero-point correction 0.027566 Eh
Thermal correction to Energy 0.032287 Eh
Thermal correction to Enthalpy 0.033231 Eh
Thermal correction to Gibbs Free Energy -0.000469 Eh
Sum of electronic and zero-point Energies -375.896158 Eh
Sum of electronic and thermal Energies -375.891437 Eh
Sum of electronic and thermal Enthalpies -375.890493 Eh
Sum of electronic and thermal Free Energies -375.924192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 -1.7350 0.0001 1.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5540 -25.1199 -26.1877 1.8172 0.0001 0.0001

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