GENERAL INFO

Title: 000111077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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: -613.505156079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8756 -1.6599 0.0056 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2235 -42.2894 -43.5345 -2.6738 -0.0339 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -613.505154738 Eh
Zero-point correction 0.038740 Eh
Thermal correction to Energy 0.045506 Eh
Thermal correction to Enthalpy 0.046450 Eh
Thermal correction to Gibbs Free Energy 0.007204 Eh
Sum of electronic and zero-point Energies -613.466415 Eh
Sum of electronic and thermal Energies -613.459649 Eh
Sum of electronic and thermal Enthalpies -613.458705 Eh
Sum of electronic and thermal Free Energies -613.497951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 -1.6528 -0.0059 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1534 -42.3352 -43.5343 2.7456 -0.0053 0.0024

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