GENERAL INFO

Title: 000041699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -2024.43858631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7905 -0.4899 1.7536 7.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1947 -137.1558 -173.2893 -6.1559 3.7798 4.9776

JOB |

Energies

Energy Value Units
SCF Done: -2024.43863373 Eh
Zero-point correction 0.308269 Eh
Thermal correction to Energy 0.332419 Eh
Thermal correction to Enthalpy 0.333363 Eh
Thermal correction to Gibbs Free Energy 0.251479 Eh
Sum of electronic and zero-point Energies -2024.130365 Eh
Sum of electronic and thermal Energies -2024.106215 Eh
Sum of electronic and thermal Enthalpies -2024.105270 Eh
Sum of electronic and thermal Free Energies -2024.187155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7394 -0.1890 1.9925 7.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1185 -136.9836 -173.7804 -3.1401 6.2564 5.8998

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