GENERAL INFO

Title: 000214109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N2O5
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: -2099.51092232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6765 2.4818 -2.6126 3.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9746 -178.7050 -175.1034 -13.5701 15.9060 10.1021

JOB |

Energies

Energy Value Units
SCF Done: -2099.51088649 Eh
Zero-point correction 0.310111 Eh
Thermal correction to Energy 0.336404 Eh
Thermal correction to Enthalpy 0.337348 Eh
Thermal correction to Gibbs Free Energy 0.248232 Eh
Sum of electronic and zero-point Energies -2099.200775 Eh
Sum of electronic and thermal Energies -2099.174483 Eh
Sum of electronic and thermal Enthalpies -2099.173538 Eh
Sum of electronic and thermal Free Energies -2099.262655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1425 -3.9638 0.2582 3.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1592 -175.6865 -167.4722 -1.9028 -1.0825 4.4691

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