GENERAL INFO

Title: 000092383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 2 N 2 O 3
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: -2025.39354222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5742 0.8549 1.7201 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2884 -176.9135 -175.3985 4.8375 15.5031 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -2025.39350662 Eh
Zero-point correction 0.313468 Eh
Thermal correction to Energy 0.339003 Eh
Thermal correction to Enthalpy 0.339947 Eh
Thermal correction to Gibbs Free Energy 0.254476 Eh
Sum of electronic and zero-point Energies -2025.080039 Eh
Sum of electronic and thermal Energies -2025.054504 Eh
Sum of electronic and thermal Enthalpies -2025.053560 Eh
Sum of electronic and thermal Free Energies -2025.139030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9435 -2.3297 -1.9058 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3449 -174.0828 -175.4555 8.2717 -13.6060 -7.2439

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