GENERAL INFO

Title: 000208941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 2 O 3
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: -1948.12874283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3060 -2.9072 -1.8395 3.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0588 -150.5386 -155.2704 17.5590 7.9352 -16.5288

JOB |

Energies

Energy Value Units
SCF Done: -1948.12872062 Eh
Zero-point correction 0.281480 Eh
Thermal correction to Energy 0.304206 Eh
Thermal correction to Enthalpy 0.305150 Eh
Thermal correction to Gibbs Free Energy 0.227155 Eh
Sum of electronic and zero-point Energies -1947.847240 Eh
Sum of electronic and thermal Energies -1947.824515 Eh
Sum of electronic and thermal Enthalpies -1947.823571 Eh
Sum of electronic and thermal Free Energies -1947.901566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 -2.3616 -2.2658 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6224 -141.6766 -160.0143 15.8954 13.0534 -13.7359

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