GENERAL INFO

Title: 000245037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl4N2O2
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: -2790.55376483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0004 -1.3257 1.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4006 -188.4087 -178.5563 3.2162 -0.0028 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -2790.55376591 Eh
Zero-point correction 0.237353 Eh
Thermal correction to Energy 0.260427 Eh
Thermal correction to Enthalpy 0.261371 Eh
Thermal correction to Gibbs Free Energy 0.180715 Eh
Sum of electronic and zero-point Energies -2790.316413 Eh
Sum of electronic and thermal Energies -2790.293339 Eh
Sum of electronic and thermal Enthalpies -2790.292395 Eh
Sum of electronic and thermal Free Energies -2790.373050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0001 -1.3256 1.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3808 -188.4286 -178.4892 3.1726 0.0021 -0.0084

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