GENERAL INFO

Title: 000069647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49791
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: -613.521023411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5092 -1.8035 -0.0307 2.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8630 -41.9947 -43.6222 0.3153 -0.0208 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -613.521022568 Eh
Zero-point correction 0.038966 Eh
Thermal correction to Energy 0.045616 Eh
Thermal correction to Enthalpy 0.046560 Eh
Thermal correction to Gibbs Free Energy 0.007389 Eh
Sum of electronic and zero-point Energies -613.482057 Eh
Sum of electronic and thermal Energies -613.475406 Eh
Sum of electronic and thermal Enthalpies -613.474462 Eh
Sum of electronic and thermal Free Energies -613.513633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 1.8368 -0.0069 2.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8185 -41.9031 -43.6221 0.2516 0.0046 0.0054

Report data Creative Commons License
This HTML file Creative Commons License