GENERAL INFO

Title: 000274995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3
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: -1181.84669748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7034 -3.2372 -1.5408 3.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5076 -99.3067 -103.2255 13.5628 -3.7686 1.5622

JOB |

Energies

Energy Value Units
SCF Done: -1181.84666365 Eh
Zero-point correction 0.198289 Eh
Thermal correction to Energy 0.214348 Eh
Thermal correction to Enthalpy 0.215293 Eh
Thermal correction to Gibbs Free Energy 0.151385 Eh
Sum of electronic and zero-point Energies -1181.648375 Eh
Sum of electronic and thermal Energies -1181.632315 Eh
Sum of electronic and thermal Enthalpies -1181.631371 Eh
Sum of electronic and thermal Free Energies -1181.695278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0066 -2.3531 2.4884 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8104 -101.3825 -102.4105 -14.4003 1.2836 0.0221

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