GENERAL INFO

Title: 000071955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.318265189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1741 -1.7915 -1.3023 2.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3460 -113.1999 -105.8631 -1.1515 -5.9787 -8.7602

JOB |

Energies

Energy Value Units
SCF Done: -788.318249824 Eh
Zero-point correction 0.329245 Eh
Thermal correction to Energy 0.347643 Eh
Thermal correction to Enthalpy 0.348587 Eh
Thermal correction to Gibbs Free Energy 0.280483 Eh
Sum of electronic and zero-point Energies -787.989005 Eh
Sum of electronic and thermal Energies -787.970607 Eh
Sum of electronic and thermal Enthalpies -787.969663 Eh
Sum of electronic and thermal Free Energies -788.037767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 -2.2078 0.2109 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0008 -119.6587 -100.8443 0.1150 -3.5914 1.5675

Report data Creative Commons License
This HTML file Creative Commons License