GENERAL INFO

Title: 000069624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 5
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: -614.732100707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5282 -2.0189 -2.8676 3.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3247 -45.2990 -41.0906 -3.2371 1.4545 0.3110

JOB |

Energies

Energy Value Units
SCF Done: -614.732075198 Eh
Zero-point correction 0.062478 Eh
Thermal correction to Energy 0.070589 Eh
Thermal correction to Enthalpy 0.071533 Eh
Thermal correction to Gibbs Free Energy 0.028673 Eh
Sum of electronic and zero-point Energies -614.669597 Eh
Sum of electronic and thermal Energies -614.661487 Eh
Sum of electronic and thermal Enthalpies -614.660542 Eh
Sum of electronic and thermal Free Energies -614.703402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5462 2.5265 -2.4282 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4424 -45.0832 -41.4745 -2.7461 -2.0050 -0.8635

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