GENERAL INFO

Title: 000283709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl3NO2
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: -2351.91696410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1028 -1.3902 0.0198 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6690 -167.1097 -167.9305 -6.8442 0.1100 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -2351.91695751 Eh
Zero-point correction 0.240970 Eh
Thermal correction to Energy 0.261846 Eh
Thermal correction to Enthalpy 0.262790 Eh
Thermal correction to Gibbs Free Energy 0.188858 Eh
Sum of electronic and zero-point Energies -2351.675988 Eh
Sum of electronic and thermal Energies -2351.655112 Eh
Sum of electronic and thermal Enthalpies -2351.654168 Eh
Sum of electronic and thermal Free Energies -2351.728099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1661 -1.1864 -0.0030 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9098 -166.2835 -167.9307 4.3255 0.0319 0.0192

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