GENERAL INFO

Title: 000078054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -977.293932427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3561 1.8496 -0.1300 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3149 -80.8613 -88.8173 0.4683 8.2963 -4.5676

JOB |

Energies

Energy Value Units
SCF Done: -977.293914809 Eh
Zero-point correction 0.184662 Eh
Thermal correction to Energy 0.196338 Eh
Thermal correction to Enthalpy 0.197282 Eh
Thermal correction to Gibbs Free Energy 0.144284 Eh
Sum of electronic and zero-point Energies -977.109253 Eh
Sum of electronic and thermal Energies -977.097577 Eh
Sum of electronic and thermal Enthalpies -977.096633 Eh
Sum of electronic and thermal Free Energies -977.149631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3406 1.4460 1.2055 3.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4505 -78.9297 -89.6583 -3.5761 7.1906 2.1767

Report data Creative Commons License
This HTML file Creative Commons License