GENERAL INFO

Title: 000282623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl5NO3
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: -3193.70246691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6278 0.6440 1.8981 2.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1761 -183.6837 -183.6581 -6.7580 -7.6645 -2.5717

JOB |

Energies

Energy Value Units
SCF Done: -3193.70242577 Eh
Zero-point correction 0.204059 Eh
Thermal correction to Energy 0.227292 Eh
Thermal correction to Enthalpy 0.228236 Eh
Thermal correction to Gibbs Free Energy 0.145674 Eh
Sum of electronic and zero-point Energies -3193.498366 Eh
Sum of electronic and thermal Energies -3193.475134 Eh
Sum of electronic and thermal Enthalpies -3193.474190 Eh
Sum of electronic and thermal Free Energies -3193.556751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0474 1.4004 1.8996 2.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0986 -188.4751 -184.5972 -1.3504 -4.6736 -5.7794

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