GENERAL INFO

Title: 000087269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -991.167978907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3550 0.3496 0.0771 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1827 -87.9583 -85.0310 -6.3043 -4.5706 -2.6367

JOB |

Energies

Energy Value Units
SCF Done: -991.167960083 Eh
Zero-point correction 0.141524 Eh
Thermal correction to Energy 0.153431 Eh
Thermal correction to Enthalpy 0.154375 Eh
Thermal correction to Gibbs Free Energy 0.101642 Eh
Sum of electronic and zero-point Energies -991.026436 Eh
Sum of electronic and thermal Energies -991.014529 Eh
Sum of electronic and thermal Enthalpies -991.013585 Eh
Sum of electronic and thermal Free Energies -991.066318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3918 -0.1616 -0.0071 1.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4854 -87.6397 -83.5669 8.0972 0.0061 -0.1340

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