GENERAL INFO

Title: 000037130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23377
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: -1852.64762111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4578 4.0856 0.5610 6.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3586 -134.0242 -143.0942 -0.5934 -1.7977 2.2297

JOB |

Energies

Energy Value Units
SCF Done: -1852.64764038 Eh
Zero-point correction 0.230287 Eh
Thermal correction to Energy 0.250437 Eh
Thermal correction to Enthalpy 0.251382 Eh
Thermal correction to Gibbs Free Energy 0.178187 Eh
Sum of electronic and zero-point Energies -1852.417353 Eh
Sum of electronic and thermal Energies -1852.397203 Eh
Sum of electronic and thermal Enthalpies -1852.396259 Eh
Sum of electronic and thermal Free Energies -1852.469453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1807 4.4613 -0.2105 6.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6934 -134.8804 -143.3824 2.3085 -1.1993 -1.7348

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