GENERAL INFO

Title: 000013631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -825.078722808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 1.4898 -0.8181 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0097 -60.2666 -71.0250 6.7184 -4.6053 0.5746

JOB |

Energies

Energy Value Units
SCF Done: -825.078712831 Eh
Zero-point correction 0.162195 Eh
Thermal correction to Energy 0.171758 Eh
Thermal correction to Enthalpy 0.172702 Eh
Thermal correction to Gibbs Free Energy 0.125985 Eh
Sum of electronic and zero-point Energies -824.916518 Eh
Sum of electronic and thermal Energies -824.906955 Eh
Sum of electronic and thermal Enthalpies -824.906010 Eh
Sum of electronic and thermal Free Energies -824.952727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 1.6026 0.7403 1.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0884 -59.1289 -70.8571 -5.5090 -3.8861 -0.7495

Report data Creative Commons License
This HTML file Creative Commons License