GENERAL INFO

Title: 000216722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -481.623972691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9350 -0.0788 -0.3950 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3517 -54.0914 -61.2071 -1.7573 2.7581 0.0918

JOB |

Energies

Energy Value Units
SCF Done: -481.623935417 Eh
Zero-point correction 0.237740 Eh
Thermal correction to Energy 0.249668 Eh
Thermal correction to Enthalpy 0.250612 Eh
Thermal correction to Gibbs Free Energy 0.199706 Eh
Sum of electronic and zero-point Energies -481.386195 Eh
Sum of electronic and thermal Energies -481.374267 Eh
Sum of electronic and thermal Enthalpies -481.373323 Eh
Sum of electronic and thermal Free Energies -481.424229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3170 -0.2347 0.4122 4.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9044 -53.8088 -61.1162 3.1589 2.6785 -0.5776

Report data Creative Commons License
This HTML file Creative Commons License