GENERAL INFO

Title: 000219170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N
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: -527.458649006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0919 0.0867 0.7931 0.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5017 -84.6024 -86.9739 0.1027 2.1645 -1.1112

JOB |

Energies

Energy Value Units
SCF Done: -527.458646166 Eh
Zero-point correction 0.368631 Eh
Thermal correction to Energy 0.386757 Eh
Thermal correction to Enthalpy 0.387702 Eh
Thermal correction to Gibbs Free Energy 0.320399 Eh
Sum of electronic and zero-point Energies -527.090015 Eh
Sum of electronic and thermal Energies -527.071889 Eh
Sum of electronic and thermal Enthalpies -527.070945 Eh
Sum of electronic and thermal Free Energies -527.138247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 -0.0495 -0.7956 0.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4629 -84.5010 -87.1514 0.0144 -2.1652 -0.9740

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