GENERAL INFO

Title: 000046385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 N 2 O 1
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: -1373.24269702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4230 -1.3365 0.0002 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4758 -80.9253 -84.8395 3.1904 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1373.24269728 Eh
Zero-point correction 0.100041 Eh
Thermal correction to Energy 0.110204 Eh
Thermal correction to Enthalpy 0.111148 Eh
Thermal correction to Gibbs Free Energy 0.063816 Eh
Sum of electronic and zero-point Energies -1373.142656 Eh
Sum of electronic and thermal Energies -1373.132493 Eh
Sum of electronic and thermal Enthalpies -1373.131549 Eh
Sum of electronic and thermal Free Energies -1373.178881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4342 1.2903 0.0002 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3414 -81.0452 -84.8395 3.6570 0.0011 -0.0002

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