GENERAL INFO

Title: /method_selection azapent_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308508
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C11H15N3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -592.568299265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.1364 0.1561 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3099 -86.4679 -89.3580 0.0010 0.0003 -0.1520

JOB |

Energies

Energy Value Units
SCF Done: -592.568299265 Eh
Zero-point correction 0.244167 Eh
Thermal correction to Energy 0.258662 Eh
Thermal correction to Enthalpy 0.259606 Eh
Thermal correction to Gibbs Free Energy 0.202771 Eh
Sum of electronic and zero-point Energies -592.324132 Eh
Sum of electronic and thermal Energies -592.309638 Eh
Sum of electronic and thermal Enthalpies -592.308693 Eh
Sum of electronic and thermal Free Energies -592.365529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.1364 0.1561 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3099 -86.4679 -89.3580 0.0010 0.0003 -0.1520

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