GENERAL INFO

Title: 000142743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 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: -822.669793333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6300 3.5407 -0.0004 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9658 -60.5759 -66.8215 -4.7901 0.0030 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -822.669810452 Eh
Zero-point correction 0.114562 Eh
Thermal correction to Energy 0.123822 Eh
Thermal correction to Enthalpy 0.124766 Eh
Thermal correction to Gibbs Free Energy 0.079498 Eh
Sum of electronic and zero-point Energies -822.555249 Eh
Sum of electronic and thermal Energies -822.545988 Eh
Sum of electronic and thermal Enthalpies -822.545044 Eh
Sum of electronic and thermal Free Energies -822.590313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7529 3.8243 0.0001 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5566 -63.5621 -66.8218 9.3639 0.0005 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License