GENERAL INFO

Title: 000176895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 O 4
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: -2025.62220858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6635 0.9684 0.5335 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1838 -168.3185 -168.7213 -6.6019 -1.1493 -1.9817

JOB |

Energies

Energy Value Units
SCF Done: -2025.62227186 Eh
Zero-point correction 0.328696 Eh
Thermal correction to Energy 0.353832 Eh
Thermal correction to Enthalpy 0.354777 Eh
Thermal correction to Gibbs Free Energy 0.272794 Eh
Sum of electronic and zero-point Energies -2025.293575 Eh
Sum of electronic and thermal Energies -2025.268439 Eh
Sum of electronic and thermal Enthalpies -2025.267495 Eh
Sum of electronic and thermal Free Energies -2025.349478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5834 1.3969 -0.1185 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5536 -171.7591 -167.2265 -10.2693 3.1651 -0.9654

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