GENERAL INFO

Title: 000268115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.644573620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4595 1.1697 0.6556 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7370 -69.3049 -70.8805 -0.1735 5.9067 0.3309

JOB |

Energies

Energy Value Units
SCF Done: -483.644550808 Eh
Zero-point correction 0.268303 Eh
Thermal correction to Energy 0.280710 Eh
Thermal correction to Enthalpy 0.281654 Eh
Thermal correction to Gibbs Free Energy 0.229302 Eh
Sum of electronic and zero-point Energies -483.376248 Eh
Sum of electronic and thermal Energies -483.363841 Eh
Sum of electronic and thermal Enthalpies -483.362897 Eh
Sum of electronic and thermal Free Energies -483.415249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4283 0.3824 -1.3428 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6366 -70.8321 -69.1110 5.6523 -1.0173 0.0656

Report data Creative Commons License
This HTML file Creative Commons License