GENERAL INFO

Title: 000246832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151404
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: -600.248627417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8929 -3.5515 -0.7649 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9120 -93.7649 -86.3159 -0.1951 0.9416 -0.2328

JOB |

Energies

Energy Value Units
SCF Done: -600.248597393 Eh
Zero-point correction 0.332540 Eh
Thermal correction to Energy 0.348507 Eh
Thermal correction to Enthalpy 0.349451 Eh
Thermal correction to Gibbs Free Energy 0.287600 Eh
Sum of electronic and zero-point Energies -599.916057 Eh
Sum of electronic and thermal Energies -599.900090 Eh
Sum of electronic and thermal Enthalpies -599.899146 Eh
Sum of electronic and thermal Free Energies -599.960998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8488 3.6181 -0.5227 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7035 -93.9777 -86.3074 0.1603 -0.9778 -0.3258

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