GENERAL INFO

Title: 000094959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 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: -951.926714668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0136 1.3290 0.0040 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6949 -84.5074 -77.4427 4.8869 -0.0046 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -951.926781221 Eh
Zero-point correction 0.115332 Eh
Thermal correction to Energy 0.124361 Eh
Thermal correction to Enthalpy 0.125305 Eh
Thermal correction to Gibbs Free Energy 0.080498 Eh
Sum of electronic and zero-point Energies -951.811450 Eh
Sum of electronic and thermal Energies -951.802421 Eh
Sum of electronic and thermal Enthalpies -951.801476 Eh
Sum of electronic and thermal Free Energies -951.846283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7372 -2.1123 -0.0035 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1752 -82.7115 -77.4437 -8.1391 0.0018 -0.0147

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