GENERAL INFO

Title: 000213013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl2N2O
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: -1796.65387718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.5819 -2.8827 2.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1889 -157.7503 -144.9651 -10.9458 7.6048 -2.0079

JOB |

Energies

Energy Value Units
SCF Done: -1796.65379531 Eh
Zero-point correction 0.252593 Eh
Thermal correction to Energy 0.272042 Eh
Thermal correction to Enthalpy 0.272986 Eh
Thermal correction to Gibbs Free Energy 0.201574 Eh
Sum of electronic and zero-point Energies -1796.401202 Eh
Sum of electronic and thermal Energies -1796.381753 Eh
Sum of electronic and thermal Enthalpies -1796.380809 Eh
Sum of electronic and thermal Free Energies -1796.452221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 0.7350 -2.8478 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3746 -148.4487 -143.1471 -17.0435 -8.5042 3.9870

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