GENERAL INFO

Title: 000211066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126610
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: -1181.88866268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4906 -3.5189 -2.6200 7.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4164 -92.7087 -104.8252 -4.4825 -5.0140 5.4103

JOB |

Energies

Energy Value Units
SCF Done: -1181.88865353 Eh
Zero-point correction 0.198244 Eh
Thermal correction to Energy 0.214967 Eh
Thermal correction to Enthalpy 0.215911 Eh
Thermal correction to Gibbs Free Energy 0.151286 Eh
Sum of electronic and zero-point Energies -1181.690410 Eh
Sum of electronic and thermal Energies -1181.673687 Eh
Sum of electronic and thermal Enthalpies -1181.672743 Eh
Sum of electronic and thermal Free Energies -1181.737367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2380 4.0816 -2.3014 7.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6398 -91.4939 -105.4494 -5.6230 4.8283 -4.9745

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