GENERAL INFO

Title: 000038023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1562.71944060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8816 3.1391 0.0071 7.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8268 -105.7754 -99.1666 -8.6568 -0.0551 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1562.71951150 Eh
Zero-point correction 0.133746 Eh
Thermal correction to Energy 0.146503 Eh
Thermal correction to Enthalpy 0.147447 Eh
Thermal correction to Gibbs Free Energy 0.093138 Eh
Sum of electronic and zero-point Energies -1562.585766 Eh
Sum of electronic and thermal Energies -1562.573008 Eh
Sum of electronic and thermal Enthalpies -1562.572064 Eh
Sum of electronic and thermal Free Energies -1562.626374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2681 2.0954 0.0109 7.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2105 -108.3832 -99.1671 -8.1435 -0.0571 -0.0131

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