GENERAL INFO

Title: 000258959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O
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: -1165.40035813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1767 2.5372 2.1616 4.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9909 -100.6023 -110.6191 -1.6475 -11.4226 -1.5407

JOB |

Energies

Energy Value Units
SCF Done: -1165.40046609 Eh
Zero-point correction 0.268214 Eh
Thermal correction to Energy 0.283969 Eh
Thermal correction to Enthalpy 0.284913 Eh
Thermal correction to Gibbs Free Energy 0.224047 Eh
Sum of electronic and zero-point Energies -1165.132252 Eh
Sum of electronic and thermal Energies -1165.116497 Eh
Sum of electronic and thermal Enthalpies -1165.115553 Eh
Sum of electronic and thermal Free Energies -1165.176419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3460 -2.3451 2.1229 4.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2579 -99.0239 -109.1677 0.3510 9.3972 -0.0223

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