GENERAL INFO

Title: 000123430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91355
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: -842.456317913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6204 1.2697 -0.3573 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7126 -109.8698 -115.8691 5.1240 -3.8924 -0.4182

JOB |

Energies

Energy Value Units
SCF Done: -842.456281327 Eh
Zero-point correction 0.328199 Eh
Thermal correction to Energy 0.345165 Eh
Thermal correction to Enthalpy 0.346109 Eh
Thermal correction to Gibbs Free Energy 0.282221 Eh
Sum of electronic and zero-point Energies -842.128082 Eh
Sum of electronic and thermal Energies -842.111116 Eh
Sum of electronic and thermal Enthalpies -842.110172 Eh
Sum of electronic and thermal Free Energies -842.174061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6265 -1.2957 0.2056 2.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4497 -110.3290 -115.1659 6.5930 2.0855 -1.7108

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