GENERAL INFO

Title: 000278471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.146531083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2391 0.1186 -0.6468 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1407 -88.0906 -98.4966 4.8467 5.3094 -3.9389

JOB |

Energies

Energy Value Units
SCF Done: -675.146508556 Eh
Zero-point correction 0.319441 Eh
Thermal correction to Energy 0.336789 Eh
Thermal correction to Enthalpy 0.337733 Eh
Thermal correction to Gibbs Free Energy 0.273141 Eh
Sum of electronic and zero-point Energies -674.827068 Eh
Sum of electronic and thermal Energies -674.809720 Eh
Sum of electronic and thermal Enthalpies -674.808776 Eh
Sum of electronic and thermal Free Energies -674.873368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2606 -0.2810 0.5062 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0686 -88.3203 -99.4738 -5.2057 -5.2045 -3.9395

Report data Creative Commons License
This HTML file Creative Commons License