GENERAL INFO

Title: 000079951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 N 2 O 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: -1720.75051672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0445 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1004 -116.7991 -135.2400 -3.7725 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1720.75051036 Eh
Zero-point correction 0.254751 Eh
Thermal correction to Energy 0.275103 Eh
Thermal correction to Enthalpy 0.276048 Eh
Thermal correction to Gibbs Free Energy 0.205614 Eh
Sum of electronic and zero-point Energies -1720.495759 Eh
Sum of electronic and thermal Energies -1720.475407 Eh
Sum of electronic and thermal Enthalpies -1720.474463 Eh
Sum of electronic and thermal Free Energies -1720.544897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0444 3.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9325 -116.9673 -133.7647 3.1964 0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License