GENERAL INFO

Title: 000201687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
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: -713.162402875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5461 0.6311 0.0419 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1017 -101.9328 -97.4994 -3.0769 -3.4747 6.0312

JOB |

Energies

Energy Value Units
SCF Done: -713.162387661 Eh
Zero-point correction 0.325347 Eh
Thermal correction to Energy 0.342023 Eh
Thermal correction to Enthalpy 0.342968 Eh
Thermal correction to Gibbs Free Energy 0.281266 Eh
Sum of electronic and zero-point Energies -712.837041 Eh
Sum of electronic and thermal Energies -712.820364 Eh
Sum of electronic and thermal Enthalpies -712.819420 Eh
Sum of electronic and thermal Free Energies -712.881121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5585 0.5908 -0.1128 1.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2721 -102.1890 -97.3720 2.9850 -4.0073 -5.8382

Report data Creative Commons License
This HTML file Creative Commons License