GENERAL INFO

Title: 000293674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -599.038814875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0879 -0.1019 -0.0706 1.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0016 -87.2463 -89.3211 -2.1903 0.8260 2.2996

JOB |

Energies

Energy Value Units
SCF Done: -599.038664823 Eh
Zero-point correction 0.309400 Eh
Thermal correction to Energy 0.324154 Eh
Thermal correction to Enthalpy 0.325098 Eh
Thermal correction to Gibbs Free Energy 0.265959 Eh
Sum of electronic and zero-point Energies -598.729265 Eh
Sum of electronic and thermal Energies -598.714511 Eh
Sum of electronic and thermal Enthalpies -598.713567 Eh
Sum of electronic and thermal Free Energies -598.772706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0902 0.0866 -0.0511 1.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1561 -89.1380 -87.3238 -2.6790 -0.4987 -2.2058

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