GENERAL INFO

Title: 000247199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2O2
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: -1720.78753517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8769 -3.6597 -1.4951 5.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0229 -132.3485 -133.2012 -13.4781 -3.7576 5.6919

JOB |

Energies

Energy Value Units
SCF Done: -1720.78749791 Eh
Zero-point correction 0.257678 Eh
Thermal correction to Energy 0.276718 Eh
Thermal correction to Enthalpy 0.277662 Eh
Thermal correction to Gibbs Free Energy 0.206697 Eh
Sum of electronic and zero-point Energies -1720.529820 Eh
Sum of electronic and thermal Energies -1720.510780 Eh
Sum of electronic and thermal Enthalpies -1720.509836 Eh
Sum of electronic and thermal Free Energies -1720.580801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1954 -3.2403 -1.6014 5.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9656 -134.5089 -133.6082 -15.1078 -4.7264 5.4058

Report data Creative Commons License
This HTML file Creative Commons License