GENERAL INFO

Title: 000243012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO
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: -600.166247397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6827 0.7106 0.4879 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2708 -85.2626 -86.8393 -3.6796 -3.6801 1.0833

JOB |

Energies

Energy Value Units
SCF Done: -600.166293790 Eh
Zero-point correction 0.329371 Eh
Thermal correction to Energy 0.345304 Eh
Thermal correction to Enthalpy 0.346248 Eh
Thermal correction to Gibbs Free Energy 0.287367 Eh
Sum of electronic and zero-point Energies -599.836922 Eh
Sum of electronic and thermal Energies -599.820990 Eh
Sum of electronic and thermal Enthalpies -599.820045 Eh
Sum of electronic and thermal Free Energies -599.878926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5291 -1.2401 -0.0856 2.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7113 -86.4595 -87.3673 7.4147 1.4185 -0.1906

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