GENERAL INFO

Title: 000206163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN3
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: -933.231845123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9359 -1.8844 0.0048 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4933 -78.0926 -78.2293 1.9300 0.0042 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -933.231840833 Eh
Zero-point correction 0.148028 Eh
Thermal correction to Energy 0.158041 Eh
Thermal correction to Enthalpy 0.158985 Eh
Thermal correction to Gibbs Free Energy 0.112162 Eh
Sum of electronic and zero-point Energies -933.083813 Eh
Sum of electronic and thermal Energies -933.073800 Eh
Sum of electronic and thermal Enthalpies -933.072856 Eh
Sum of electronic and thermal Free Energies -933.119678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2924 -0.7852 0.0021 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8808 -76.3060 -78.2286 3.4838 0.0034 0.0055

Report data Creative Commons License
This HTML file Creative Commons License