GENERAL INFO

Title: 000080771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 2 N 1 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: -1431.16929245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5951 -2.6811 -0.0005 4.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2297 -86.9504 -87.1440 4.8852 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1431.16932002 Eh
Zero-point correction 0.093246 Eh
Thermal correction to Energy 0.103956 Eh
Thermal correction to Enthalpy 0.104900 Eh
Thermal correction to Gibbs Free Energy 0.055784 Eh
Sum of electronic and zero-point Energies -1431.076074 Eh
Sum of electronic and thermal Energies -1431.065364 Eh
Sum of electronic and thermal Enthalpies -1431.064420 Eh
Sum of electronic and thermal Free Energies -1431.113536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1079 3.2335 0.0005 4.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5166 -90.3159 -87.1443 -9.2623 -0.0004 -0.0003

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