GENERAL INFO

Title: 000278553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176874
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: -788.359650497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 -1.2471 1.1853 1.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8904 -106.5938 -109.6463 -4.0850 6.0857 -0.2284

JOB |

Energies

Energy Value Units
SCF Done: -788.359470042 Eh
Zero-point correction 0.332871 Eh
Thermal correction to Energy 0.349385 Eh
Thermal correction to Enthalpy 0.350329 Eh
Thermal correction to Gibbs Free Energy 0.286583 Eh
Sum of electronic and zero-point Energies -788.026599 Eh
Sum of electronic and thermal Energies -788.010085 Eh
Sum of electronic and thermal Enthalpies -788.009141 Eh
Sum of electronic and thermal Free Energies -788.072887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1107 1.0325 -1.3857 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1585 -110.5043 -106.7857 -4.0634 5.1996 0.6731

Report data Creative Commons License
This HTML file Creative Commons License