GENERAL INFO

Title: 000047646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.498412339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7310 -0.0194 0.6401 0.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6562 -105.2496 -111.5762 -1.2186 -0.8777 4.3061

JOB |

Energies

Energy Value Units
SCF Done: -789.498389505 Eh
Zero-point correction 0.350535 Eh
Thermal correction to Energy 0.370073 Eh
Thermal correction to Enthalpy 0.371017 Eh
Thermal correction to Gibbs Free Energy 0.303254 Eh
Sum of electronic and zero-point Energies -789.147854 Eh
Sum of electronic and thermal Energies -789.128317 Eh
Sum of electronic and thermal Enthalpies -789.127372 Eh
Sum of electronic and thermal Free Energies -789.195136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7326 -0.0613 0.6352 0.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7464 -105.7891 -111.0729 -1.1400 -0.8699 4.6465

Report data Creative Commons License
This HTML file Creative Commons License