GENERAL INFO

Title: 000226120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.426197239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 0.3925 0.7064 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6161 -63.9753 -69.8690 3.0934 2.3264 2.3380

JOB |

Energies

Energy Value Units
SCF Done: -482.426185006 Eh
Zero-point correction 0.246588 Eh
Thermal correction to Energy 0.258676 Eh
Thermal correction to Enthalpy 0.259620 Eh
Thermal correction to Gibbs Free Energy 0.208482 Eh
Sum of electronic and zero-point Energies -482.179597 Eh
Sum of electronic and thermal Energies -482.167509 Eh
Sum of electronic and thermal Enthalpies -482.166565 Eh
Sum of electronic and thermal Free Energies -482.217703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1052 0.3645 0.7310 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6051 -64.3344 -69.3394 2.8377 2.5477 2.9151

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