GENERAL INFO

Title: 000046606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31018
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: -805.966345719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0148 -2.8256 -0.0320 12.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.3547 -90.0364 -102.2642 4.2271 2.5882 -4.9114

JOB |

Energies

Energy Value Units
SCF Done: -805.966331931 Eh
Zero-point correction 0.353850 Eh
Thermal correction to Energy 0.373713 Eh
Thermal correction to Enthalpy 0.374657 Eh
Thermal correction to Gibbs Free Energy 0.304632 Eh
Sum of electronic and zero-point Energies -805.612482 Eh
Sum of electronic and thermal Energies -805.592619 Eh
Sum of electronic and thermal Enthalpies -805.591675 Eh
Sum of electronic and thermal Free Energies -805.661700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2772 -2.5974 0.0092 11.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7613 -90.0834 -102.6469 4.8528 1.5622 -4.4709

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