GENERAL INFO

Title: 000093305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 3
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: -1763.47524530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3176 1.1648 0.0000 1.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8057 -85.2059 -98.8441 2.6910 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1763.47524841 Eh
Zero-point correction 0.115958 Eh
Thermal correction to Energy 0.126826 Eh
Thermal correction to Enthalpy 0.127770 Eh
Thermal correction to Gibbs Free Energy 0.077997 Eh
Sum of electronic and zero-point Energies -1763.359290 Eh
Sum of electronic and thermal Energies -1763.348422 Eh
Sum of electronic and thermal Enthalpies -1763.347478 Eh
Sum of electronic and thermal Free Energies -1763.397251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2757 1.2108 0.0000 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3673 -84.7120 -98.8443 2.3432 0.0001 0.0001

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