GENERAL INFO

Title: 000046404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -989.041700975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4823 0.6486 0.0013 4.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7431 -62.1082 -78.5420 -15.4643 0.0065 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -989.041700973 Eh
Zero-point correction 0.114653 Eh
Thermal correction to Energy 0.124558 Eh
Thermal correction to Enthalpy 0.125503 Eh
Thermal correction to Gibbs Free Energy 0.079320 Eh
Sum of electronic and zero-point Energies -988.927048 Eh
Sum of electronic and thermal Energies -988.917142 Eh
Sum of electronic and thermal Enthalpies -988.916198 Eh
Sum of electronic and thermal Free Energies -988.962381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5171 -0.3295 0.0013 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0715 -60.1248 -78.5418 -14.0137 -0.0045 0.0082

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