GENERAL INFO

Title: 000047055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.968461765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6678 0.6027 -0.2183 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3888 -93.3221 -97.1651 -5.2853 3.2532 2.9102

JOB |

Energies

Energy Value Units
SCF Done: -805.968514282 Eh
Zero-point correction 0.354095 Eh
Thermal correction to Energy 0.373878 Eh
Thermal correction to Enthalpy 0.374823 Eh
Thermal correction to Gibbs Free Energy 0.305796 Eh
Sum of electronic and zero-point Energies -805.614419 Eh
Sum of electronic and thermal Energies -805.594636 Eh
Sum of electronic and thermal Enthalpies -805.593692 Eh
Sum of electronic and thermal Free Energies -805.662718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3054 -0.2358 -0.0076 4.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9563 -91.4876 -99.1850 -4.9336 0.1533 0.0235

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