GENERAL INFO

Title: 000032630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 N 4
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: -2061.90968896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2133 -5.2192 0.2543 5.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1886 -123.1529 -134.4035 -13.8691 0.2768 0.1843

JOB |

Energies

Energy Value Units
SCF Done: -2061.90969752 Eh
Zero-point correction 0.213216 Eh
Thermal correction to Energy 0.230709 Eh
Thermal correction to Enthalpy 0.231653 Eh
Thermal correction to Gibbs Free Energy 0.165416 Eh
Sum of electronic and zero-point Energies -2061.696482 Eh
Sum of electronic and thermal Energies -2061.678989 Eh
Sum of electronic and thermal Enthalpies -2061.678045 Eh
Sum of electronic and thermal Free Energies -2061.744281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2066 5.0880 0.0039 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4247 -113.7666 -134.3677 11.4985 -0.0072 0.1471

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