GENERAL INFO

Title: 000081143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 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: -1027.10962604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 1.6186 0.0000 5.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4077 -69.1300 -82.7387 -0.2219 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1027.10964600 Eh
Zero-point correction 0.120708 Eh
Thermal correction to Energy 0.130948 Eh
Thermal correction to Enthalpy 0.131892 Eh
Thermal correction to Gibbs Free Energy 0.084239 Eh
Sum of electronic and zero-point Energies -1026.988938 Eh
Sum of electronic and thermal Energies -1026.978698 Eh
Sum of electronic and thermal Enthalpies -1026.977754 Eh
Sum of electronic and thermal Free Energies -1027.025407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0399 1.9634 0.0000 5.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0805 -69.0360 -82.7393 -3.1732 0.0002 0.0008

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