GENERAL INFO

Title: 000149463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1068.68736281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6931 -1.0591 0.3294 1.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7835 -88.3185 -89.9912 6.7582 -3.3799 0.3081

JOB |

Energies

Energy Value Units
SCF Done: -1068.68736428 Eh
Zero-point correction 0.190673 Eh
Thermal correction to Energy 0.205342 Eh
Thermal correction to Enthalpy 0.206286 Eh
Thermal correction to Gibbs Free Energy 0.147437 Eh
Sum of electronic and zero-point Energies -1068.496692 Eh
Sum of electronic and thermal Energies -1068.482022 Eh
Sum of electronic and thermal Enthalpies -1068.481078 Eh
Sum of electronic and thermal Free Energies -1068.539927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5843 1.1703 -0.0038 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9082 -86.8967 -89.5488 -6.3065 0.0381 0.1384

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