GENERAL INFO

Title: 000069250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1
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: -768.571042736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6055 0.0003 1.5894 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6303 -55.0742 -62.5232 0.0006 4.7933 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -768.571068249 Eh
Zero-point correction 0.121319 Eh
Thermal correction to Energy 0.128514 Eh
Thermal correction to Enthalpy 0.129458 Eh
Thermal correction to Gibbs Free Energy 0.088985 Eh
Sum of electronic and zero-point Energies -768.449749 Eh
Sum of electronic and thermal Energies -768.442554 Eh
Sum of electronic and thermal Enthalpies -768.441610 Eh
Sum of electronic and thermal Free Energies -768.482083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7637 -0.0012 1.4114 2.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3953 -55.0744 -61.0638 0.0037 -4.6462 0.0041

Report data Creative Commons License
This HTML file Creative Commons License