GENERAL INFO

Title: 000214967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2O3
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: -1219.97969389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 -2.5075 -0.6295 2.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5693 -104.8202 -108.3804 25.3119 4.9302 6.5704

JOB |

Energies

Energy Value Units
SCF Done: -1219.97970786 Eh
Zero-point correction 0.207172 Eh
Thermal correction to Energy 0.223216 Eh
Thermal correction to Enthalpy 0.224160 Eh
Thermal correction to Gibbs Free Energy 0.162740 Eh
Sum of electronic and zero-point Energies -1219.772536 Eh
Sum of electronic and thermal Energies -1219.756492 Eh
Sum of electronic and thermal Enthalpies -1219.755548 Eh
Sum of electronic and thermal Free Energies -1219.816968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -2.4759 -0.9584 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2365 -96.8815 -108.5872 24.6962 7.3200 4.8971

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