GENERAL INFO

Title: 000103996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -954.344965090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2248 -5.8836 -0.0087 5.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8440 -67.6442 -81.6689 4.2662 0.0349 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -954.344950013 Eh
Zero-point correction 0.159147 Eh
Thermal correction to Energy 0.170331 Eh
Thermal correction to Enthalpy 0.171275 Eh
Thermal correction to Gibbs Free Energy 0.121661 Eh
Sum of electronic and zero-point Energies -954.185803 Eh
Sum of electronic and thermal Energies -954.174619 Eh
Sum of electronic and thermal Enthalpies -954.173675 Eh
Sum of electronic and thermal Free Energies -954.223289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 5.8575 0.0096 5.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8833 -67.7951 -81.6687 -6.5826 -0.0410 -0.0073

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