GENERAL INFO

Title: 000214224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.328410282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5087 -1.8850 0.5004 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0569 -107.7145 -110.0475 8.4087 1.4436 -0.1984

JOB |

Energies

Energy Value Units
SCF Done: -788.328421499 Eh
Zero-point correction 0.329783 Eh
Thermal correction to Energy 0.347166 Eh
Thermal correction to Enthalpy 0.348110 Eh
Thermal correction to Gibbs Free Energy 0.282811 Eh
Sum of electronic and zero-point Energies -787.998639 Eh
Sum of electronic and thermal Energies -787.981255 Eh
Sum of electronic and thermal Enthalpies -787.980311 Eh
Sum of electronic and thermal Free Energies -788.045610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3740 -2.1744 -0.0536 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4408 -106.2179 -109.7642 -8.6419 3.0946 -1.1885

Report data Creative Commons License
This HTML file Creative Commons License