GENERAL INFO

Title: 000024308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -669.220672645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6558 -4.1285 -1.0245 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5285 -40.8354 -41.2686 -1.6095 3.3347 -1.3457

JOB |

Energies

Energy Value Units
SCF Done: -669.220659413 Eh
Zero-point correction 0.068852 Eh
Thermal correction to Energy 0.075292 Eh
Thermal correction to Enthalpy 0.076236 Eh
Thermal correction to Gibbs Free Energy 0.037565 Eh
Sum of electronic and zero-point Energies -669.151807 Eh
Sum of electronic and thermal Energies -669.145367 Eh
Sum of electronic and thermal Enthalpies -669.144423 Eh
Sum of electronic and thermal Free Energies -669.183094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 4.4110 1.1478 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8165 -42.5537 -40.5625 5.6830 -2.3339 -0.5292

Report data Creative Commons License
This HTML file Creative Commons License