GENERAL INFO

Title: 000045964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31562
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: -805.964765791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5465 2.0094 -0.2958 7.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9146 -86.8560 -103.9653 -3.5372 4.0051 -0.4808

JOB |

Energies

Energy Value Units
SCF Done: -805.964765688 Eh
Zero-point correction 0.352713 Eh
Thermal correction to Energy 0.373084 Eh
Thermal correction to Enthalpy 0.374028 Eh
Thermal correction to Gibbs Free Energy 0.303377 Eh
Sum of electronic and zero-point Energies -805.612052 Eh
Sum of electronic and thermal Energies -805.591682 Eh
Sum of electronic and thermal Enthalpies -805.590738 Eh
Sum of electronic and thermal Free Energies -805.661389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4689 -1.7834 0.0631 7.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0130 -87.0197 -104.1410 3.6578 -1.5587 -0.3425

Report data Creative Commons License
This HTML file Creative Commons License