GENERAL INFO

Title: 000249014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3N2
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: -1759.85046095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 0.0411 0.0001 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3089 -97.9679 -89.7966 -1.4741 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1759.85046602 Eh
Zero-point correction 0.128542 Eh
Thermal correction to Energy 0.141031 Eh
Thermal correction to Enthalpy 0.141975 Eh
Thermal correction to Gibbs Free Energy 0.087884 Eh
Sum of electronic and zero-point Energies -1759.721924 Eh
Sum of electronic and thermal Energies -1759.709435 Eh
Sum of electronic and thermal Enthalpies -1759.708491 Eh
Sum of electronic and thermal Free Energies -1759.762582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6075 -0.0858 -0.0001 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8280 -97.8619 -89.7968 1.9702 0.0003 -0.0003

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