GENERAL INFO

Title: 000045215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 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: -1515.16711684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5472 0.3981 -0.1612 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0027 -109.9030 -116.1834 -0.0141 2.9903 2.0817

JOB |

Energies

Energy Value Units
SCF Done: -1515.16713561 Eh
Zero-point correction 0.231173 Eh
Thermal correction to Energy 0.246926 Eh
Thermal correction to Enthalpy 0.247870 Eh
Thermal correction to Gibbs Free Energy 0.184404 Eh
Sum of electronic and zero-point Energies -1514.935962 Eh
Sum of electronic and thermal Energies -1514.920210 Eh
Sum of electronic and thermal Enthalpies -1514.919266 Eh
Sum of electronic and thermal Free Energies -1514.982731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5517 0.2423 -0.3235 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5893 -109.7289 -116.3240 1.4536 3.1740 -1.7657

Report data Creative Commons License
This HTML file Creative Commons License