GENERAL INFO

Title: 000212954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22NO
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: -599.380207814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7984 -1.5207 -1.4125 8.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9337 -68.9191 -77.0857 -0.1561 1.0154 -1.9568

JOB |

Energies

Energy Value Units
SCF Done: -599.380166084 Eh
Zero-point correction 0.321825 Eh
Thermal correction to Energy 0.337589 Eh
Thermal correction to Enthalpy 0.338533 Eh
Thermal correction to Gibbs Free Energy 0.279479 Eh
Sum of electronic and zero-point Energies -599.058341 Eh
Sum of electronic and thermal Energies -599.042577 Eh
Sum of electronic and thermal Enthalpies -599.041633 Eh
Sum of electronic and thermal Free Energies -599.100687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5903 -2.2781 0.8941 7.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4154 -69.0745 -76.7204 -0.9068 -1.2882 2.1719

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