GENERAL INFO

Title: 000246017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151974
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: -1759.84968202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1476 1.3973 0.0004 3.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1347 -96.1162 -89.6952 0.1666 0.0001 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1759.84968646 Eh
Zero-point correction 0.128609 Eh
Thermal correction to Energy 0.141073 Eh
Thermal correction to Enthalpy 0.142017 Eh
Thermal correction to Gibbs Free Energy 0.087746 Eh
Sum of electronic and zero-point Energies -1759.721078 Eh
Sum of electronic and thermal Energies -1759.708614 Eh
Sum of electronic and thermal Enthalpies -1759.707669 Eh
Sum of electronic and thermal Free Energies -1759.761940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6765 -3.0081 0.0004 3.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4629 -94.6045 -89.6946 -2.7843 0.0007 0.0011

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