GENERAL INFO

Title: 000070624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2
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: -801.825937298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3287 1.0132 0.2757 5.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3173 -52.7957 -62.2143 0.2559 -0.6775 0.1069

JOB |

Energies

Energy Value Units
SCF Done: -801.825948853 Eh
Zero-point correction 0.121259 Eh
Thermal correction to Energy 0.130138 Eh
Thermal correction to Enthalpy 0.131082 Eh
Thermal correction to Gibbs Free Energy 0.087231 Eh
Sum of electronic and zero-point Energies -801.704690 Eh
Sum of electronic and thermal Energies -801.695811 Eh
Sum of electronic and thermal Enthalpies -801.694866 Eh
Sum of electronic and thermal Free Energies -801.738718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3694 0.8130 0.0504 5.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7211 -52.7448 -62.2563 -0.1023 -0.1651 0.0393

Report data Creative Commons License
This HTML file Creative Commons License