GENERAL INFO

Title: 000040053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.039839759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8469 1.1648 0.1810 14.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9101 -101.0781 -104.8470 26.0157 -4.5461 4.4254

JOB |

Energies

Energy Value Units
SCF Done: -881.039816731 Eh
Zero-point correction 0.358265 Eh
Thermal correction to Energy 0.378557 Eh
Thermal correction to Enthalpy 0.379501 Eh
Thermal correction to Gibbs Free Energy 0.308215 Eh
Sum of electronic and zero-point Energies -880.681552 Eh
Sum of electronic and thermal Energies -880.661260 Eh
Sum of electronic and thermal Enthalpies -880.660316 Eh
Sum of electronic and thermal Free Energies -880.731602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6081 -1.9031 0.2246 13.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8859 -103.2809 -104.5308 23.7840 3.8419 -4.3389

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