GENERAL INFO

Title: 000011638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 F 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: -139.588535502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4071 0.0001 0.0000 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1767 -11.6409 -11.6416 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -139.588535383 Eh
Zero-point correction 0.038047 Eh
Thermal correction to Energy 0.040989 Eh
Thermal correction to Enthalpy 0.041933 Eh
Thermal correction to Gibbs Free Energy 0.015488 Eh
Sum of electronic and zero-point Energies -139.550489 Eh
Sum of electronic and thermal Energies -139.547546 Eh
Sum of electronic and thermal Enthalpies -139.546602 Eh
Sum of electronic and thermal Free Energies -139.573048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4071 0.0002 0.0000 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3221 -11.6409 -11.6416 0.0004 0.0000 0.0000

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