GENERAL INFO

Title: 000252346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2O2
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: -1764.79893717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -4.7952 0.0188 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8736 -132.2108 -144.8145 0.0372 9.0484 -0.0536

JOB |

Energies

Energy Value Units
SCF Done: -1764.79892633 Eh
Zero-point correction 0.289232 Eh
Thermal correction to Energy 0.310497 Eh
Thermal correction to Enthalpy 0.311441 Eh
Thermal correction to Gibbs Free Energy 0.232331 Eh
Sum of electronic and zero-point Energies -1764.509694 Eh
Sum of electronic and thermal Energies -1764.488429 Eh
Sum of electronic and thermal Enthalpies -1764.487485 Eh
Sum of electronic and thermal Free Energies -1764.566596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.7952 0.0066 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1699 -133.2668 -144.5187 0.0051 7.1614 -0.0045

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