GENERAL INFO

Title: 000118363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -901.206314412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8957 -3.1809 -0.4200 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0353 -64.8891 -81.5157 2.6995 -2.3517 1.6476

JOB |

Energies

Energy Value Units
SCF Done: -901.206287989 Eh
Zero-point correction 0.174718 Eh
Thermal correction to Energy 0.185165 Eh
Thermal correction to Enthalpy 0.186110 Eh
Thermal correction to Gibbs Free Energy 0.137122 Eh
Sum of electronic and zero-point Energies -901.031570 Eh
Sum of electronic and thermal Energies -901.021123 Eh
Sum of electronic and thermal Enthalpies -901.020178 Eh
Sum of electronic and thermal Free Energies -901.069166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2691 2.7670 -0.5799 4.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8734 -64.4152 -81.3436 -1.7043 2.6994 -2.0620

Report data Creative Commons License
This HTML file Creative Commons License