GENERAL INFO

Title: 000259767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl2N2O
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: -1795.42373321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2642 3.9852 0.0010 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5771 -139.6594 -151.1307 4.8134 0.0022 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1795.42373270 Eh
Zero-point correction 0.229954 Eh
Thermal correction to Energy 0.248157 Eh
Thermal correction to Enthalpy 0.249102 Eh
Thermal correction to Gibbs Free Energy 0.180843 Eh
Sum of electronic and zero-point Energies -1795.193778 Eh
Sum of electronic and thermal Energies -1795.175575 Eh
Sum of electronic and thermal Enthalpies -1795.174631 Eh
Sum of electronic and thermal Free Energies -1795.242889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2827 3.9653 0.0000 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7837 -139.6863 -151.1307 -1.6957 -0.0003 0.0001

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