GENERAL INFO

Title: 000065915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 2 N 2 O 1
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: -1796.60983441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 5.1793 1.4225 5.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5584 -161.9330 -130.5828 -17.7642 -1.2206 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -1796.60985532 Eh
Zero-point correction 0.252669 Eh
Thermal correction to Energy 0.271660 Eh
Thermal correction to Enthalpy 0.272604 Eh
Thermal correction to Gibbs Free Energy 0.201017 Eh
Sum of electronic and zero-point Energies -1796.357186 Eh
Sum of electronic and thermal Energies -1796.338196 Eh
Sum of electronic and thermal Enthalpies -1796.337251 Eh
Sum of electronic and thermal Free Energies -1796.408839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 -5.2801 0.9987 5.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1871 -161.5606 -130.5450 -18.4670 -0.9889 -3.9555

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