GENERAL INFO

Title: 000260913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO
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: -363.469937868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8357 3.6974 1.8322 4.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3311 -55.0575 -50.8260 -0.0127 3.8370 2.9524

JOB |

Energies

Energy Value Units
SCF Done: -363.469931844 Eh
Zero-point correction 0.136910 Eh
Thermal correction to Energy 0.146053 Eh
Thermal correction to Enthalpy 0.146997 Eh
Thermal correction to Gibbs Free Energy 0.103129 Eh
Sum of electronic and zero-point Energies -363.333022 Eh
Sum of electronic and thermal Energies -363.323879 Eh
Sum of electronic and thermal Enthalpies -363.322935 Eh
Sum of electronic and thermal Free Energies -363.366803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7884 -3.5713 2.0855 4.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3596 -56.2443 -50.6148 -0.3108 -3.9198 -2.1890

Report data Creative Commons License
This HTML file Creative Commons License