GENERAL INFO

Title: 000152732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 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: -1315.26012108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5902 -2.2181 -1.8823 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1140 -78.9846 -78.1774 -0.3391 -2.4385 -0.8652

JOB |

Energies

Energy Value Units
SCF Done: -1315.26011097 Eh
Zero-point correction 0.104543 Eh
Thermal correction to Energy 0.114478 Eh
Thermal correction to Enthalpy 0.115422 Eh
Thermal correction to Gibbs Free Energy 0.067686 Eh
Sum of electronic and zero-point Energies -1315.155568 Eh
Sum of electronic and thermal Energies -1315.145633 Eh
Sum of electronic and thermal Enthalpies -1315.144689 Eh
Sum of electronic and thermal Free Energies -1315.192425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5774 -2.7467 1.0305 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6969 -78.6512 -77.3262 3.3038 -3.0123 -0.1424

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