GENERAL INFO

Title: 000212362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.268929750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2756 0.4914 0.3983 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5892 -103.8864 -103.6984 -2.0360 10.6274 -4.9336

JOB |

Energies

Energy Value Units
SCF Done: -750.268857769 Eh
Zero-point correction 0.322147 Eh
Thermal correction to Energy 0.340907 Eh
Thermal correction to Enthalpy 0.341851 Eh
Thermal correction to Gibbs Free Energy 0.272259 Eh
Sum of electronic and zero-point Energies -749.946711 Eh
Sum of electronic and thermal Energies -749.927951 Eh
Sum of electronic and thermal Enthalpies -749.927007 Eh
Sum of electronic and thermal Free Energies -749.996599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2269 -0.6863 0.4956 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4987 -105.1542 -104.8267 -9.2017 -0.7692 4.9217

Report data Creative Commons License
This HTML file Creative Commons License