GENERAL INFO

Title: 000274954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl7NO
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: -3655.28056593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 -1.8351 0.6587 1.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8215 -147.5831 -146.4352 -1.7949 -1.4120 0.6796

JOB |

Energies

Energy Value Units
SCF Done: -3655.28055142 Eh
Zero-point correction 0.085682 Eh
Thermal correction to Energy 0.103458 Eh
Thermal correction to Enthalpy 0.104403 Eh
Thermal correction to Gibbs Free Energy 0.035965 Eh
Sum of electronic and zero-point Energies -3655.194869 Eh
Sum of electronic and thermal Energies -3655.177093 Eh
Sum of electronic and thermal Enthalpies -3655.176149 Eh
Sum of electronic and thermal Free Energies -3655.244587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 1.3577 -1.3778 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0075 -146.8717 -147.6285 2.1496 0.7881 1.5485

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