GENERAL INFO

Title: 000050495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 2
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: -842.449962477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1436 -3.9133 -0.1271 5.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8062 -120.0528 -115.2734 13.5624 1.8863 -0.8177

JOB |

Energies

Energy Value Units
SCF Done: -842.449914196 Eh
Zero-point correction 0.323294 Eh
Thermal correction to Energy 0.341836 Eh
Thermal correction to Enthalpy 0.342780 Eh
Thermal correction to Gibbs Free Energy 0.276858 Eh
Sum of electronic and zero-point Energies -842.126620 Eh
Sum of electronic and thermal Energies -842.108078 Eh
Sum of electronic and thermal Enthalpies -842.107134 Eh
Sum of electronic and thermal Free Energies -842.173056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4496 -3.4255 -0.9855 5.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5511 -117.7387 -115.0459 -14.5905 -3.0625 -0.0191

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