GENERAL INFO

Title: 000011860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 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: -1261.25257308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1278 -0.0011 -0.0060 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1003 -74.0464 -77.6235 0.0116 0.0640 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1261.25257307 Eh
Zero-point correction 0.111945 Eh
Thermal correction to Energy 0.122253 Eh
Thermal correction to Enthalpy 0.123197 Eh
Thermal correction to Gibbs Free Energy 0.076370 Eh
Sum of electronic and zero-point Energies -1261.140628 Eh
Sum of electronic and thermal Energies -1261.130320 Eh
Sum of electronic and thermal Enthalpies -1261.129376 Eh
Sum of electronic and thermal Free Energies -1261.176203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.1278 0.0048 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0464 -49.9869 -77.6235 0.0008 -0.0005 0.0509

Report data Creative Commons License
This HTML file Creative Commons License