GENERAL INFO

Title: 000182355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -990.150304111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2639 -5.5109 -0.0014 6.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6214 -68.7876 -78.1241 -0.3518 -0.0032 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -990.150313105 Eh
Zero-point correction 0.134736 Eh
Thermal correction to Energy 0.145714 Eh
Thermal correction to Enthalpy 0.146658 Eh
Thermal correction to Gibbs Free Energy 0.097774 Eh
Sum of electronic and zero-point Energies -990.015577 Eh
Sum of electronic and thermal Energies -990.004599 Eh
Sum of electronic and thermal Enthalpies -990.003655 Eh
Sum of electronic and thermal Free Energies -990.052539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6509 6.3719 0.0014 6.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4083 -71.4278 -78.1239 9.1566 0.0056 0.0043

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