GENERAL INFO

Title: 000100762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 4 N 3 O 2
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: -2883.82658949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0723 -1.0477 1.5120 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6440 -230.4271 -177.6831 -8.4459 -9.2507 1.6184

JOB |

Energies

Energy Value Units
SCF Done: -2883.82662773 Eh
Zero-point correction 0.256552 Eh
Thermal correction to Energy 0.282403 Eh
Thermal correction to Enthalpy 0.283348 Eh
Thermal correction to Gibbs Free Energy 0.196904 Eh
Sum of electronic and zero-point Energies -2883.570076 Eh
Sum of electronic and thermal Energies -2883.544224 Eh
Sum of electronic and thermal Enthalpies -2883.543280 Eh
Sum of electronic and thermal Free Energies -2883.629724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 1.2735 -1.6214 2.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9577 -231.4060 -179.8154 -7.1285 11.6483 4.0939

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