GENERAL INFO

Title: 000077249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -785.821295984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 -0.3328 -0.0019 0.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4229 -58.3661 -61.7352 -7.2110 1.7766 -1.8225

JOB |

Energies

Energy Value Units
SCF Done: -785.821265950 Eh
Zero-point correction 0.132536 Eh
Thermal correction to Energy 0.141143 Eh
Thermal correction to Enthalpy 0.142087 Eh
Thermal correction to Gibbs Free Energy 0.097896 Eh
Sum of electronic and zero-point Energies -785.688730 Eh
Sum of electronic and thermal Energies -785.680123 Eh
Sum of electronic and thermal Enthalpies -785.679179 Eh
Sum of electronic and thermal Free Energies -785.723370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 -0.3718 0.0374 0.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3013 -56.0672 -62.1167 6.7651 0.6032 1.6382

Report data Creative Commons License
This HTML file Creative Commons License