GENERAL INFO

Title: 000221823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O3
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: -1754.20266078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7472 4.3306 -0.2472 6.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4740 -121.5834 -130.0242 4.2987 1.3093 1.0949

JOB |

Energies

Energy Value Units
SCF Done: -1754.20266651 Eh
Zero-point correction 0.186764 Eh
Thermal correction to Energy 0.204083 Eh
Thermal correction to Enthalpy 0.205027 Eh
Thermal correction to Gibbs Free Energy 0.138539 Eh
Sum of electronic and zero-point Energies -1754.015903 Eh
Sum of electronic and thermal Energies -1753.998584 Eh
Sum of electronic and thermal Enthalpies -1753.997639 Eh
Sum of electronic and thermal Free Energies -1754.064127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7250 -4.3470 0.3623 6.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9706 -121.1554 -130.0957 -1.1478 -0.8614 0.9063

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