GENERAL INFO

Title: 000022609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 N 1 O 4
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: -1852.64871355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5779 7.0124 -0.3392 7.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6914 -132.1225 -143.1998 14.9568 1.1803 -6.9189

JOB |

Energies

Energy Value Units
SCF Done: -1852.64871280 Eh
Zero-point correction 0.230291 Eh
Thermal correction to Energy 0.250461 Eh
Thermal correction to Enthalpy 0.251406 Eh
Thermal correction to Gibbs Free Energy 0.177949 Eh
Sum of electronic and zero-point Energies -1852.418421 Eh
Sum of electronic and thermal Energies -1852.398251 Eh
Sum of electronic and thermal Enthalpies -1852.397307 Eh
Sum of electronic and thermal Free Energies -1852.470764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2476 7.3713 -0.2080 7.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7580 -124.9580 -143.2590 13.0246 2.5796 -5.4627

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