GENERAL INFO

Title: 000211897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O2
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: -1181.66488471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9705 1.0884 -0.3015 1.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8665 -108.5494 -102.2251 -6.7457 -9.5651 -6.4908

JOB |

Energies

Energy Value Units
SCF Done: -1181.66484516 Eh
Zero-point correction 0.186335 Eh
Thermal correction to Energy 0.200824 Eh
Thermal correction to Enthalpy 0.201768 Eh
Thermal correction to Gibbs Free Energy 0.141505 Eh
Sum of electronic and zero-point Energies -1181.478510 Eh
Sum of electronic and thermal Energies -1181.464021 Eh
Sum of electronic and thermal Enthalpies -1181.463077 Eh
Sum of electronic and thermal Free Energies -1181.523340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0298 -0.3708 1.0097 1.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2205 -115.6166 -99.0347 11.3969 2.2849 2.5374

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