GENERAL INFO

Title: 000265044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2
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: -1608.52333392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -2.2109 0.8301 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0253 -100.1443 -127.6709 -0.8286 -0.4181 -4.8183

JOB |

Energies

Energy Value Units
SCF Done: -1608.52330494 Eh
Zero-point correction 0.252597 Eh
Thermal correction to Energy 0.270526 Eh
Thermal correction to Enthalpy 0.271470 Eh
Thermal correction to Gibbs Free Energy 0.206360 Eh
Sum of electronic and zero-point Energies -1608.270708 Eh
Sum of electronic and thermal Energies -1608.252779 Eh
Sum of electronic and thermal Enthalpies -1608.251834 Eh
Sum of electronic and thermal Free Energies -1608.316945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 -2.1698 0.8610 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0701 -100.1642 -127.5947 1.1666 -0.5288 -5.1138

Report data Creative Commons License
This HTML file Creative Commons License