GENERAL INFO

Title: 000018401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -558.852432703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 0.0586 -2.5736 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4336 -71.0064 -76.1632 4.1740 -10.1421 -6.6284

JOB |

Energies

Energy Value Units
SCF Done: -558.852412010 Eh
Zero-point correction 0.271256 Eh
Thermal correction to Energy 0.286763 Eh
Thermal correction to Enthalpy 0.287707 Eh
Thermal correction to Gibbs Free Energy 0.226937 Eh
Sum of electronic and zero-point Energies -558.581156 Eh
Sum of electronic and thermal Energies -558.565649 Eh
Sum of electronic and thermal Enthalpies -558.564705 Eh
Sum of electronic and thermal Free Energies -558.625475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7808 -0.0837 -2.5891 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4274 -70.3944 -76.9391 4.3161 9.9467 6.7972

Report data Creative Commons License
This HTML file Creative Commons License