GENERAL INFO

Title: 000293278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O4
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: -1410.35051666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9919 -3.9681 1.3597 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7905 -133.4457 -128.1141 25.1787 -5.0103 1.0819

JOB |

Energies

Energy Value Units
SCF Done: -1410.35045198 Eh
Zero-point correction 0.250661 Eh
Thermal correction to Energy 0.268920 Eh
Thermal correction to Enthalpy 0.269864 Eh
Thermal correction to Gibbs Free Energy 0.200775 Eh
Sum of electronic and zero-point Energies -1410.099791 Eh
Sum of electronic and thermal Energies -1410.081532 Eh
Sum of electronic and thermal Enthalpies -1410.080588 Eh
Sum of electronic and thermal Free Energies -1410.149677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9053 4.0575 1.4097 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4785 -132.8183 -127.3475 24.1816 3.2725 0.8469

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