GENERAL INFO

Title: 000138308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 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: -935.857834781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5958 3.0060 -0.0042 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8755 -69.6249 -76.4455 -8.2758 0.0447 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -935.857843180 Eh
Zero-point correction 0.124101 Eh
Thermal correction to Energy 0.134967 Eh
Thermal correction to Enthalpy 0.135911 Eh
Thermal correction to Gibbs Free Energy 0.085935 Eh
Sum of electronic and zero-point Energies -935.733743 Eh
Sum of electronic and thermal Energies -935.722876 Eh
Sum of electronic and thermal Enthalpies -935.721932 Eh
Sum of electronic and thermal Free Energies -935.771908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6629 -2.9011 0.0104 5.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8498 -69.4444 -76.4455 8.9790 -0.0448 -0.0009

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