GENERAL INFO

Title: 000261233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22ClN3O2
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: -1282.15144174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7259 -0.7373 0.4172 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8352 -131.0645 -122.1326 -1.0722 -0.8910 6.1663

JOB |

Energies

Energy Value Units
SCF Done: -1282.15132143 Eh
Zero-point correction 0.341719 Eh
Thermal correction to Energy 0.361169 Eh
Thermal correction to Enthalpy 0.362113 Eh
Thermal correction to Gibbs Free Energy 0.292571 Eh
Sum of electronic and zero-point Energies -1281.809603 Eh
Sum of electronic and thermal Energies -1281.790152 Eh
Sum of electronic and thermal Enthalpies -1281.789208 Eh
Sum of electronic and thermal Free Energies -1281.858750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7744 0.4418 0.2520 4.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6071 -132.4709 -120.5433 -0.0328 0.7583 -4.6105

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