GENERAL INFO

Title: 000112521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1946.85952284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 0.0167 0.0368 1.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3262 -161.6886 -151.2704 0.7752 -2.8639 0.7998

JOB |

Energies

Energy Value Units
SCF Done: -1946.85954576 Eh
Zero-point correction 0.257070 Eh
Thermal correction to Energy 0.280038 Eh
Thermal correction to Enthalpy 0.280983 Eh
Thermal correction to Gibbs Free Energy 0.199364 Eh
Sum of electronic and zero-point Energies -1946.602476 Eh
Sum of electronic and thermal Energies -1946.579507 Eh
Sum of electronic and thermal Enthalpies -1946.578563 Eh
Sum of electronic and thermal Free Energies -1946.660182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4348 -0.1089 -0.0234 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.7775 -151.8349 -161.7454 -9.6529 0.0736 0.0246

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