GENERAL INFO

Title: 000278562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.898098738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9375 -3.3790 -0.8657 3.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6102 -79.8795 -76.7251 11.4981 2.7163 -0.3363

JOB |

Energies

Energy Value Units
SCF Done: -522.898066928 Eh
Zero-point correction 0.294559 Eh
Thermal correction to Energy 0.310525 Eh
Thermal correction to Enthalpy 0.311469 Eh
Thermal correction to Gibbs Free Energy 0.248606 Eh
Sum of electronic and zero-point Energies -522.603508 Eh
Sum of electronic and thermal Energies -522.587542 Eh
Sum of electronic and thermal Enthalpies -522.586598 Eh
Sum of electronic and thermal Free Energies -522.649461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4623 -3.0382 0.7895 3.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4628 -75.9977 -76.8038 -11.6908 2.2732 0.1070

Report data Creative Commons License
This HTML file Creative Commons License