GENERAL INFO

Title: 000023179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 3 N 2
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: -1871.55770794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1297 1.0986 -1.6384 5.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9955 -105.2510 -113.0266 -5.2672 -3.1416 -1.7840

JOB |

Energies

Energy Value Units
SCF Done: -1871.55770249 Eh
Zero-point correction 0.098831 Eh
Thermal correction to Energy 0.112974 Eh
Thermal correction to Enthalpy 0.113918 Eh
Thermal correction to Gibbs Free Energy 0.055859 Eh
Sum of electronic and zero-point Energies -1871.458872 Eh
Sum of electronic and thermal Energies -1871.444728 Eh
Sum of electronic and thermal Enthalpies -1871.443784 Eh
Sum of electronic and thermal Free Energies -1871.501843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6654 2.1889 -1.9097 5.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2025 -104.3401 -111.8877 -0.7434 -3.8992 -2.6796

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