GENERAL INFO

Title: 000265675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O4
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: -1333.21794977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1193 -0.9602 -0.2955 2.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3067 -117.4942 -112.5934 5.9649 0.4134 0.3481

JOB |

Energies

Energy Value Units
SCF Done: -1333.21795522 Eh
Zero-point correction 0.217011 Eh
Thermal correction to Energy 0.234725 Eh
Thermal correction to Enthalpy 0.235670 Eh
Thermal correction to Gibbs Free Energy 0.168099 Eh
Sum of electronic and zero-point Energies -1333.000944 Eh
Sum of electronic and thermal Energies -1332.983230 Eh
Sum of electronic and thermal Enthalpies -1332.982286 Eh
Sum of electronic and thermal Free Energies -1333.049856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 -1.4894 0.1367 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3616 -115.0910 -112.9088 -3.6957 2.3214 0.1224

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