GENERAL INFO

Title: 000114826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 5
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: -2682.20969411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 -1.4527 0.0000 1.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8714 -114.2766 -121.9601 -6.7110 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2682.20964636 Eh
Zero-point correction 0.096420 Eh
Thermal correction to Energy 0.109956 Eh
Thermal correction to Enthalpy 0.110900 Eh
Thermal correction to Gibbs Free Energy 0.053866 Eh
Sum of electronic and zero-point Energies -2682.113226 Eh
Sum of electronic and thermal Energies -2682.099691 Eh
Sum of electronic and thermal Enthalpies -2682.098746 Eh
Sum of electronic and thermal Free Energies -2682.155781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 -1.3875 0.0000 1.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3950 -112.3282 -121.9598 4.8022 0.0000 0.0000

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