GENERAL INFO

Title: 000183698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1799.07213042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9292 4.5329 3.9675 7.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1306 -99.1480 -98.6987 -3.0788 -2.9606 -1.3143

JOB |

Energies

Energy Value Units
SCF Done: -1799.07209651 Eh
Zero-point correction 0.157081 Eh
Thermal correction to Energy 0.170600 Eh
Thermal correction to Enthalpy 0.171544 Eh
Thermal correction to Gibbs Free Energy 0.113259 Eh
Sum of electronic and zero-point Energies -1798.915015 Eh
Sum of electronic and thermal Energies -1798.901496 Eh
Sum of electronic and thermal Enthalpies -1798.900552 Eh
Sum of electronic and thermal Free Energies -1798.958837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1301 -5.0646 4.0352 7.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1640 -98.3042 -97.5721 -0.1166 1.9927 0.1818

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