GENERAL INFO

Title: 000249420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18Cl2N2
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: -2067.57470412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 -0.0197 0.9788 1.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4239 -162.4846 -199.5779 -5.3060 3.1324 5.4131

JOB |

Energies

Energy Value Units
SCF Done: -2067.57470964 Eh
Zero-point correction 0.365764 Eh
Thermal correction to Energy 0.391373 Eh
Thermal correction to Enthalpy 0.392317 Eh
Thermal correction to Gibbs Free Energy 0.306037 Eh
Sum of electronic and zero-point Energies -2067.208946 Eh
Sum of electronic and thermal Energies -2067.183337 Eh
Sum of electronic and thermal Enthalpies -2067.182393 Eh
Sum of electronic and thermal Free Energies -2067.268673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 0.0687 -0.9509 1.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9282 -163.4221 -198.8060 5.1818 -0.7832 7.6297

Report data Creative Commons License
This HTML file Creative Commons License