GENERAL INFO

Title: 000018113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -843.624775851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3561 2.6865 -0.3619 5.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3324 -120.2995 -108.7479 -3.7086 -1.4850 0.2444

JOB |

Energies

Energy Value Units
SCF Done: -843.624772227 Eh
Zero-point correction 0.348722 Eh
Thermal correction to Energy 0.367289 Eh
Thermal correction to Enthalpy 0.368233 Eh
Thermal correction to Gibbs Free Energy 0.300745 Eh
Sum of electronic and zero-point Energies -843.276050 Eh
Sum of electronic and thermal Energies -843.257484 Eh
Sum of electronic and thermal Enthalpies -843.256539 Eh
Sum of electronic and thermal Free Energies -843.324027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2680 -2.8155 0.4240 5.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7359 -119.4875 -108.8395 4.4631 1.0739 1.4317

Report data Creative Commons License
This HTML file Creative Commons License