GENERAL INFO

Title: 000293818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O2
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: -1719.55193764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 1.3913 1.8634 2.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8901 -144.8701 -128.3545 12.2475 -16.6993 -3.8997

JOB |

Energies

Energy Value Units
SCF Done: -1719.55197852 Eh
Zero-point correction 0.233459 Eh
Thermal correction to Energy 0.251930 Eh
Thermal correction to Enthalpy 0.252875 Eh
Thermal correction to Gibbs Free Energy 0.181791 Eh
Sum of electronic and zero-point Energies -1719.318519 Eh
Sum of electronic and thermal Energies -1719.300048 Eh
Sum of electronic and thermal Enthalpies -1719.299104 Eh
Sum of electronic and thermal Free Energies -1719.370188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5838 1.5780 -1.6955 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9171 -142.9310 -125.2290 -9.1794 -15.6719 5.3929

Report data Creative Commons License
This HTML file Creative Commons License