GENERAL INFO

Title: 000003760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 4 N 2 O 1
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: -2717.75424322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 5.5944 1.5338 5.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4229 -186.9323 -172.5463 28.0971 4.8960 1.6144

JOB |

Energies

Energy Value Units
SCF Done: -2717.75422460 Eh
Zero-point correction 0.277540 Eh
Thermal correction to Energy 0.300874 Eh
Thermal correction to Enthalpy 0.301818 Eh
Thermal correction to Gibbs Free Energy 0.219325 Eh
Sum of electronic and zero-point Energies -2717.476684 Eh
Sum of electronic and thermal Energies -2717.453350 Eh
Sum of electronic and thermal Enthalpies -2717.452406 Eh
Sum of electronic and thermal Free Energies -2717.534900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -5.7413 -0.3910 5.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6974 -195.8280 -173.6986 -25.6361 -0.2780 5.1981

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