GENERAL INFO

Title: 000190673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1870.82542147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 -3.4087 2.2049 4.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0339 -127.0940 -147.4373 7.5695 17.5913 -6.5210

JOB |

Energies

Energy Value Units
SCF Done: -1870.82543453 Eh
Zero-point correction 0.248408 Eh
Thermal correction to Energy 0.269281 Eh
Thermal correction to Enthalpy 0.270225 Eh
Thermal correction to Gibbs Free Energy 0.194212 Eh
Sum of electronic and zero-point Energies -1870.577027 Eh
Sum of electronic and thermal Energies -1870.556154 Eh
Sum of electronic and thermal Enthalpies -1870.555210 Eh
Sum of electronic and thermal Free Energies -1870.631223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8790 2.4621 -2.7510 4.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0130 -122.9423 -143.4774 -2.5874 -19.4617 -2.4985

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