GENERAL INFO

Title: 000037340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 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: -1624.98144931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9664 1.0282 -2.9133 3.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0894 -115.3256 -116.5073 8.2803 4.8732 -1.1895

JOB |

Energies

Energy Value Units
SCF Done: -1624.98142344 Eh
Zero-point correction 0.187127 Eh
Thermal correction to Energy 0.203286 Eh
Thermal correction to Enthalpy 0.204231 Eh
Thermal correction to Gibbs Free Energy 0.141026 Eh
Sum of electronic and zero-point Energies -1624.794296 Eh
Sum of electronic and thermal Energies -1624.778137 Eh
Sum of electronic and thermal Enthalpies -1624.777193 Eh
Sum of electronic and thermal Free Energies -1624.840398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1048 -0.0326 2.9964 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3367 -115.1123 -116.2484 -9.2130 -3.0058 -0.9698

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