GENERAL INFO

Title: 000281572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191839
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: -1181.61113767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4662 1.5695 -2.2258 6.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1608 -107.4955 -93.8478 -4.0002 2.8467 -4.6286

JOB |

Energies

Energy Value Units
SCF Done: -1181.61114062 Eh
Zero-point correction 0.186069 Eh
Thermal correction to Energy 0.200672 Eh
Thermal correction to Enthalpy 0.201616 Eh
Thermal correction to Gibbs Free Energy 0.143522 Eh
Sum of electronic and zero-point Energies -1181.425072 Eh
Sum of electronic and thermal Energies -1181.410469 Eh
Sum of electronic and thermal Enthalpies -1181.409524 Eh
Sum of electronic and thermal Free Energies -1181.467619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4907 -2.4999 0.9495 6.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5526 -98.7575 -101.6488 6.3302 -0.9039 -8.1819

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