GENERAL INFO

Title: 000058523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1417.01346881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0415 -0.1503 1.2260 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0320 -96.5060 -96.3207 -0.5256 0.6764 2.1046

JOB |

Energies

Energy Value Units
SCF Done: -1417.01336042 Eh
Zero-point correction 0.202010 Eh
Thermal correction to Energy 0.215750 Eh
Thermal correction to Enthalpy 0.216694 Eh
Thermal correction to Gibbs Free Energy 0.159407 Eh
Sum of electronic and zero-point Energies -1416.811351 Eh
Sum of electronic and thermal Energies -1416.797611 Eh
Sum of electronic and thermal Enthalpies -1416.796667 Eh
Sum of electronic and thermal Free Energies -1416.853954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0413 -0.8939 0.8557 4.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8616 -93.9245 -98.4217 -1.0741 -0.6893 -0.2913

Report data Creative Commons License
This HTML file Creative Commons License