GENERAL INFO

Title: 000012625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 1 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: -1086.88483935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9658 0.3564 1.4433 1.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4291 -73.7978 -71.2857 -1.0334 1.5672 0.0835

JOB |

Energies

Energy Value Units
SCF Done: -1086.88490679 Eh
Zero-point correction 0.042054 Eh
Thermal correction to Energy 0.052511 Eh
Thermal correction to Enthalpy 0.053455 Eh
Thermal correction to Gibbs Free Energy 0.003657 Eh
Sum of electronic and zero-point Energies -1086.842852 Eh
Sum of electronic and thermal Energies -1086.832396 Eh
Sum of electronic and thermal Enthalpies -1086.831452 Eh
Sum of electronic and thermal Free Energies -1086.881250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9877 0.4945 -1.3877 1.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5770 -74.1185 -71.4971 1.1411 0.4369 -0.2046

Report data Creative Commons License
This HTML file Creative Commons License