GENERAL INFO

Title: 000183556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 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: -1910.86008542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3512 5.6283 -0.0066 5.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6058 -122.8448 -104.1609 -4.1301 0.0093 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -1910.86007433 Eh
Zero-point correction 0.130513 Eh
Thermal correction to Energy 0.144069 Eh
Thermal correction to Enthalpy 0.145014 Eh
Thermal correction to Gibbs Free Energy 0.088253 Eh
Sum of electronic and zero-point Energies -1910.729562 Eh
Sum of electronic and thermal Energies -1910.716005 Eh
Sum of electronic and thermal Enthalpies -1910.715061 Eh
Sum of electronic and thermal Free Energies -1910.771822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1280 -5.6772 0.0096 5.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8367 -124.8592 -104.1609 -3.2051 0.0017 0.0900

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