GENERAL INFO

Title: 000140888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 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: -1013.45062635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 -0.6248 0.0001 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8335 -81.8703 -85.6120 10.8648 -0.0015 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1013.45059796 Eh
Zero-point correction 0.174351 Eh
Thermal correction to Energy 0.187699 Eh
Thermal correction to Enthalpy 0.188643 Eh
Thermal correction to Gibbs Free Energy 0.133229 Eh
Sum of electronic and zero-point Energies -1013.276247 Eh
Sum of electronic and thermal Energies -1013.262899 Eh
Sum of electronic and thermal Enthalpies -1013.261955 Eh
Sum of electronic and thermal Free Energies -1013.317369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5158 -0.7218 0.0001 1.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5641 -80.6664 -85.6112 11.4187 -0.0015 -0.0004

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