GENERAL INFO

Title: /method_selection azapent_camb3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308507
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C11H15N3
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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: -592.240589361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.3056 0.1537 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0092 -86.8963 -89.4193 -0.0004 0.0000 -0.1288

JOB |

Energies

Energy Value Units
SCF Done: -592.240589361 Eh
Zero-point correction 0.247103 Eh
Thermal correction to Energy 0.261435 Eh
Thermal correction to Enthalpy 0.262379 Eh
Thermal correction to Gibbs Free Energy 0.205857 Eh
Sum of electronic and zero-point Energies -591.993487 Eh
Sum of electronic and thermal Energies -591.979155 Eh
Sum of electronic and thermal Enthalpies -591.978211 Eh
Sum of electronic and thermal Free Energies -592.034733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.3056 0.1537 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0092 -86.8963 -89.4193 -0.0004 0.0000 -0.1288

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