GENERAL INFO

Title: 000032473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 2 N 2 O 5
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: -2099.51533337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0703 -3.2385 1.4725 4.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5404 -174.2102 -162.5578 1.9444 5.6013 -6.4591

JOB |

Energies

Energy Value Units
SCF Done: -2099.51530927 Eh
Zero-point correction 0.310373 Eh
Thermal correction to Energy 0.336619 Eh
Thermal correction to Enthalpy 0.337563 Eh
Thermal correction to Gibbs Free Energy 0.248636 Eh
Sum of electronic and zero-point Energies -2099.204936 Eh
Sum of electronic and thermal Energies -2099.178691 Eh
Sum of electronic and thermal Enthalpies -2099.177747 Eh
Sum of electronic and thermal Free Energies -2099.266673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8187 -2.2831 2.9867 4.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6044 -177.7852 -163.3943 8.2002 15.8070 -0.6718

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