GENERAL INFO

Title: 000278698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO4
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: -1394.33892749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9772 -2.7588 -1.7673 6.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4421 -118.0762 -125.9407 -4.8499 -9.4537 2.4669

JOB |

Energies

Energy Value Units
SCF Done: -1394.33899513 Eh
Zero-point correction 0.262089 Eh
Thermal correction to Energy 0.281191 Eh
Thermal correction to Enthalpy 0.282135 Eh
Thermal correction to Gibbs Free Energy 0.210581 Eh
Sum of electronic and zero-point Energies -1394.076906 Eh
Sum of electronic and thermal Energies -1394.057804 Eh
Sum of electronic and thermal Enthalpies -1394.056860 Eh
Sum of electronic and thermal Free Energies -1394.128414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4852 -3.0680 -2.6378 6.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8314 -127.1750 -120.1616 -12.4021 -7.7028 1.7581

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