GENERAL INFO

Title: 000069152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42627
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: -822.669443493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0750 -0.8438 -1.4331 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6362 -65.9123 -66.1382 -4.1914 -3.4420 5.8025

JOB |

Energies

Energy Value Units
SCF Done: -822.669410920 Eh
Zero-point correction 0.115911 Eh
Thermal correction to Energy 0.124760 Eh
Thermal correction to Enthalpy 0.125704 Eh
Thermal correction to Gibbs Free Energy 0.080600 Eh
Sum of electronic and zero-point Energies -822.553500 Eh
Sum of electronic and thermal Energies -822.544651 Eh
Sum of electronic and thermal Enthalpies -822.543707 Eh
Sum of electronic and thermal Free Energies -822.588810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8189 -3.4746 1.3657 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1951 -71.9047 -64.7620 1.1248 -5.6361 -2.6687

Report data Creative Commons License
This HTML file Creative Commons License