GENERAL INFO

Title: 000061110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 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: -1533.47576808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3630 -0.5052 2.5219 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8139 -70.9853 -66.2873 0.3833 -1.2674 0.2316

JOB |

Energies

Energy Value Units
SCF Done: -1533.47580276 Eh
Zero-point correction 0.042597 Eh
Thermal correction to Energy 0.052911 Eh
Thermal correction to Enthalpy 0.053855 Eh
Thermal correction to Gibbs Free Energy 0.005531 Eh
Sum of electronic and zero-point Energies -1533.433206 Eh
Sum of electronic and thermal Energies -1533.422891 Eh
Sum of electronic and thermal Enthalpies -1533.421947 Eh
Sum of electronic and thermal Free Energies -1533.470272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 0.5017 -2.4668 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9693 -71.3050 -66.9268 -1.0164 0.5407 0.8512

Report data Creative Commons License
This HTML file Creative Commons License