GENERAL INFO

Title: 000069958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49497
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: -216.872914067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8351 2.1089 -0.0007 2.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0304 -21.8796 -25.2327 -2.6378 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -216.872915081 Eh
Zero-point correction 0.071161 Eh
Thermal correction to Energy 0.075744 Eh
Thermal correction to Enthalpy 0.076688 Eh
Thermal correction to Gibbs Free Energy 0.044239 Eh
Sum of electronic and zero-point Energies -216.801754 Eh
Sum of electronic and thermal Energies -216.797171 Eh
Sum of electronic and thermal Enthalpies -216.796227 Eh
Sum of electronic and thermal Free Energies -216.828677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8196 2.1150 0.0000 2.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9121 -21.8480 -25.2327 2.5371 0.0001 -0.0001

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