GENERAL INFO

Title: 000262479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18ClN3O2
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: -1165.60547691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 -0.7132 -0.7233 1.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8705 -114.5412 -107.2583 4.2041 -2.5754 2.2783

JOB |

Energies

Energy Value Units
SCF Done: -1165.60544615 Eh
Zero-point correction 0.280878 Eh
Thermal correction to Energy 0.297736 Eh
Thermal correction to Enthalpy 0.298681 Eh
Thermal correction to Gibbs Free Energy 0.235218 Eh
Sum of electronic and zero-point Energies -1165.324568 Eh
Sum of electronic and thermal Energies -1165.307710 Eh
Sum of electronic and thermal Enthalpies -1165.306765 Eh
Sum of electronic and thermal Free Energies -1165.370228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3763 -0.8258 0.1239 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9794 -107.6656 -113.2486 -1.5213 -5.4683 3.9907

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