GENERAL INFO

Title: 000140488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -216.878129739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3129 -0.6089 0.0000 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2160 -21.2624 -25.2455 1.1075 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -216.878130115 Eh
Zero-point correction 0.070683 Eh
Thermal correction to Energy 0.075539 Eh
Thermal correction to Enthalpy 0.076483 Eh
Thermal correction to Gibbs Free Energy 0.043739 Eh
Sum of electronic and zero-point Energies -216.807447 Eh
Sum of electronic and thermal Energies -216.802591 Eh
Sum of electronic and thermal Enthalpies -216.801647 Eh
Sum of electronic and thermal Free Energies -216.834391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 0.5870 0.0000 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3142 -21.2509 -25.2455 1.0880 0.0000 -0.0001

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