GENERAL INFO

Title: 000057892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35685
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: -880.720644031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7386 4.5954 0.5432 6.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7266 -114.3662 -118.4896 -11.9682 3.6907 -4.1153

JOB |

Energies

Energy Value Units
SCF Done: -880.720624284 Eh
Zero-point correction 0.343419 Eh
Thermal correction to Energy 0.364086 Eh
Thermal correction to Enthalpy 0.365030 Eh
Thermal correction to Gibbs Free Energy 0.291983 Eh
Sum of electronic and zero-point Energies -880.377206 Eh
Sum of electronic and thermal Energies -880.356538 Eh
Sum of electronic and thermal Enthalpies -880.355594 Eh
Sum of electronic and thermal Free Energies -880.428642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8519 4.5078 -0.0996 6.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6202 -115.4494 -117.9963 12.8350 4.0751 3.9825

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