GENERAL INFO

Title: /main azapent_onring
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308498
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C11H16N3
Calculation type: Geometry optimization Minimum
Method(s): RM11
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -592.602119620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.5498 0.3505 5.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9975 -57.6589 -85.3262 -0.0000 0.0001 -1.0073

JOB |

Energies

Energy Value Units
SCF Done: -592.602119620 Eh
Zero-point correction 0.257798 Eh
Thermal correction to Energy 0.272426 Eh
Thermal correction to Enthalpy 0.273370 Eh
Thermal correction to Gibbs Free Energy 0.216324 Eh
Sum of electronic and zero-point Energies -592.344322 Eh
Sum of electronic and thermal Energies -592.329694 Eh
Sum of electronic and thermal Enthalpies -592.328750 Eh
Sum of electronic and thermal Free Energies -592.385796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.5498 0.3505 5.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9975 -57.6589 -85.3262 -0.0000 0.0001 -1.0073

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