GENERAL INFO

Title: 000258979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN3O
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: -1243.90610291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1101 -1.5954 1.1320 2.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9451 -110.0595 -119.4132 6.7571 -4.9998 0.3076

JOB |

Energies

Energy Value Units
SCF Done: -1243.90611099 Eh
Zero-point correction 0.322800 Eh
Thermal correction to Energy 0.340876 Eh
Thermal correction to Enthalpy 0.341820 Eh
Thermal correction to Gibbs Free Energy 0.276615 Eh
Sum of electronic and zero-point Energies -1243.583311 Eh
Sum of electronic and thermal Energies -1243.565235 Eh
Sum of electronic and thermal Enthalpies -1243.564291 Eh
Sum of electronic and thermal Free Energies -1243.629496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 1.5503 -1.1715 2.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0992 -110.5904 -119.4018 -9.1251 3.9497 0.3322

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