GENERAL INFO

Title: 000012287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -707.309403523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7162 2.3448 -0.0002 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9988 -44.7843 -49.6638 4.4201 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -707.309404956 Eh
Zero-point correction 0.077201 Eh
Thermal correction to Energy 0.082772 Eh
Thermal correction to Enthalpy 0.083716 Eh
Thermal correction to Gibbs Free Energy 0.047254 Eh
Sum of electronic and zero-point Energies -707.232204 Eh
Sum of electronic and thermal Energies -707.226633 Eh
Sum of electronic and thermal Enthalpies -707.225689 Eh
Sum of electronic and thermal Free Energies -707.262151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7836 2.3231 0.0002 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0371 -45.1249 -49.6637 -5.5350 -0.0002 0.0006

Report data Creative Commons License
This HTML file Creative Commons License