GENERAL INFO

Title: 000034991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 3 N 6
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: -2133.16546266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 2.7862 -0.7333 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2498 -163.5279 -131.4660 10.6561 -1.5783 1.8140

JOB |

Energies

Energy Value Units
SCF Done: -2133.16551682 Eh
Zero-point correction 0.213632 Eh
Thermal correction to Energy 0.235100 Eh
Thermal correction to Enthalpy 0.236044 Eh
Thermal correction to Gibbs Free Energy 0.158522 Eh
Sum of electronic and zero-point Energies -2132.951885 Eh
Sum of electronic and thermal Energies -2132.930417 Eh
Sum of electronic and thermal Enthalpies -2132.929473 Eh
Sum of electronic and thermal Free Energies -2133.006995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4397 -2.7773 -0.6791 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9906 -162.1397 -131.3612 8.1111 0.7656 -0.9881

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