GENERAL INFO

Title: 000059458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3
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: -748.638050848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8409 1.7392 0.0983 4.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1279 -109.3318 -111.6298 -9.4334 -0.6295 -0.5993

JOB |

Energies

Energy Value Units
SCF Done: -748.638030573 Eh
Zero-point correction 0.355562 Eh
Thermal correction to Energy 0.374327 Eh
Thermal correction to Enthalpy 0.375271 Eh
Thermal correction to Gibbs Free Energy 0.305278 Eh
Sum of electronic and zero-point Energies -748.282468 Eh
Sum of electronic and thermal Energies -748.263703 Eh
Sum of electronic and thermal Enthalpies -748.262759 Eh
Sum of electronic and thermal Free Energies -748.332752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8719 1.6672 0.1198 4.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4086 -109.0605 -111.4297 9.8029 0.7055 0.9073

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