GENERAL INFO

Title: 000013935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 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: -880.793290861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9575 -1.3155 0.3294 1.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4162 -120.1224 -116.1762 4.3859 -3.4879 -4.6550

JOB |

Energies

Energy Value Units
SCF Done: -880.793401194 Eh
Zero-point correction 0.348240 Eh
Thermal correction to Energy 0.366922 Eh
Thermal correction to Enthalpy 0.367867 Eh
Thermal correction to Gibbs Free Energy 0.301715 Eh
Sum of electronic and zero-point Energies -880.445162 Eh
Sum of electronic and thermal Energies -880.426479 Eh
Sum of electronic and thermal Enthalpies -880.425535 Eh
Sum of electronic and thermal Free Energies -880.491686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9842 1.3358 0.0664 1.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6655 -118.2042 -117.9798 4.9833 2.4467 5.2362

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