GENERAL INFO

Title: 000046987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30714
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: -805.957863584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8884 0.6027 1.0631 8.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3079 -88.3630 -106.4144 0.9756 9.1814 1.1931

JOB |

Energies

Energy Value Units
SCF Done: -805.957911918 Eh
Zero-point correction 0.352372 Eh
Thermal correction to Energy 0.373064 Eh
Thermal correction to Enthalpy 0.374008 Eh
Thermal correction to Gibbs Free Energy 0.303151 Eh
Sum of electronic and zero-point Energies -805.605539 Eh
Sum of electronic and thermal Energies -805.584848 Eh
Sum of electronic and thermal Enthalpies -805.583904 Eh
Sum of electronic and thermal Free Energies -805.654761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6397 0.5431 -1.1852 8.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5529 -88.2872 -106.1043 -4.7488 8.7075 1.7151

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