GENERAL INFO

Title: 000295182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O4
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: -1409.22634779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8943 -0.6309 0.0843 6.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5300 -127.0508 -124.7866 0.9815 1.2703 -4.7788

JOB |

Energies

Energy Value Units
SCF Done: -1409.22628760 Eh
Zero-point correction 0.227451 Eh
Thermal correction to Energy 0.246188 Eh
Thermal correction to Enthalpy 0.247132 Eh
Thermal correction to Gibbs Free Energy 0.176573 Eh
Sum of electronic and zero-point Energies -1408.998837 Eh
Sum of electronic and thermal Energies -1408.980100 Eh
Sum of electronic and thermal Enthalpies -1408.979156 Eh
Sum of electronic and thermal Free Energies -1409.049715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9010 0.5519 0.0087 6.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5421 -120.7866 -130.7110 1.2642 -0.1578 -0.0387

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