GENERAL INFO

Title: 000102464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 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: -1074.10786066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 -2.1905 -0.1098 2.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6665 -58.1551 -54.8171 0.0529 -3.1707 -1.8285

JOB |

Energies

Energy Value Units
SCF Done: -1074.10786440 Eh
Zero-point correction 0.052949 Eh
Thermal correction to Energy 0.062081 Eh
Thermal correction to Enthalpy 0.063025 Eh
Thermal correction to Gibbs Free Energy 0.017526 Eh
Sum of electronic and zero-point Energies -1074.054915 Eh
Sum of electronic and thermal Energies -1074.045784 Eh
Sum of electronic and thermal Enthalpies -1074.044840 Eh
Sum of electronic and thermal Free Energies -1074.090338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 -2.0853 -0.2400 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9179 -58.7449 -54.9062 -0.3311 -2.4361 -2.6327

Report data Creative Commons License
This HTML file Creative Commons License