GENERAL INFO

Title: 000145981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78976
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: -1796.63550737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 3.4411 2.2514 4.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0033 -159.3416 -141.4186 -24.6788 -16.8308 -2.9686

JOB |

Energies

Energy Value Units
SCF Done: -1796.63547554 Eh
Zero-point correction 0.253078 Eh
Thermal correction to Energy 0.272064 Eh
Thermal correction to Enthalpy 0.273009 Eh
Thermal correction to Gibbs Free Energy 0.204598 Eh
Sum of electronic and zero-point Energies -1796.382398 Eh
Sum of electronic and thermal Energies -1796.363411 Eh
Sum of electronic and thermal Enthalpies -1796.362467 Eh
Sum of electronic and thermal Free Energies -1796.430877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5803 3.5310 1.5463 4.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4093 -148.2382 -139.9416 -32.1719 -12.4039 3.9311

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