GENERAL INFO

Title: 000273612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2N2
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: -1684.64837722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1933 2.5807 -0.0612 3.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4030 -128.8097 -135.6478 4.4477 0.2490 -3.8944

JOB |

Energies

Energy Value Units
SCF Done: -1684.64835563 Eh
Zero-point correction 0.265016 Eh
Thermal correction to Energy 0.283614 Eh
Thermal correction to Enthalpy 0.284558 Eh
Thermal correction to Gibbs Free Energy 0.215133 Eh
Sum of electronic and zero-point Energies -1684.383340 Eh
Sum of electronic and thermal Energies -1684.364742 Eh
Sum of electronic and thermal Enthalpies -1684.363798 Eh
Sum of electronic and thermal Free Energies -1684.433223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2174 2.2433 1.2339 3.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7768 -127.3714 -137.5437 5.5975 3.3518 0.7894

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