GENERAL INFO

Title: 000259241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2O3
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: -1792.26242385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6673 -2.5606 3.0984 6.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6780 -130.0842 -137.8729 3.3908 -11.8537 3.2963

JOB |

Energies

Energy Value Units
SCF Done: -1792.26243805 Eh
Zero-point correction 0.192456 Eh
Thermal correction to Energy 0.210174 Eh
Thermal correction to Enthalpy 0.211119 Eh
Thermal correction to Gibbs Free Energy 0.145416 Eh
Sum of electronic and zero-point Energies -1792.069982 Eh
Sum of electronic and thermal Energies -1792.052264 Eh
Sum of electronic and thermal Enthalpies -1792.051319 Eh
Sum of electronic and thermal Free Energies -1792.117022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7615 2.7342 -2.7921 6.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4116 -130.3728 -138.4389 -3.3533 11.0387 3.9965

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