GENERAL INFO

Title: 000221208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3
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: -1049.81180473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2414 1.4054 -0.0092 6.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8967 -95.2477 -97.5420 -8.6383 -0.0449 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1049.81183083 Eh
Zero-point correction 0.211833 Eh
Thermal correction to Energy 0.226021 Eh
Thermal correction to Enthalpy 0.226965 Eh
Thermal correction to Gibbs Free Energy 0.169964 Eh
Sum of electronic and zero-point Energies -1049.599998 Eh
Sum of electronic and thermal Energies -1049.585810 Eh
Sum of electronic and thermal Enthalpies -1049.584866 Eh
Sum of electronic and thermal Free Energies -1049.641867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1509 -1.7619 0.0089 6.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0908 -96.7344 -97.5426 9.1297 0.0275 -0.0162

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