GENERAL INFO

Title: 000213128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20NO
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: -560.125892944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7866 -1.2604 0.8915 10.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9587 -65.6594 -74.2725 0.7808 1.4170 -0.7025

JOB |

Energies

Energy Value Units
SCF Done: -560.125874138 Eh
Zero-point correction 0.294153 Eh
Thermal correction to Energy 0.308937 Eh
Thermal correction to Enthalpy 0.309881 Eh
Thermal correction to Gibbs Free Energy 0.250470 Eh
Sum of electronic and zero-point Energies -559.831721 Eh
Sum of electronic and thermal Energies -559.816938 Eh
Sum of electronic and thermal Enthalpies -559.815993 Eh
Sum of electronic and thermal Free Energies -559.875404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7485 -1.5211 0.6413 9.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3967 -65.5628 -74.2985 1.2727 2.3372 -0.3710

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