GENERAL INFO

Title: 000222428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129917
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: -527.456971254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6508 0.3583 -0.4338 0.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7701 -86.3061 -85.6837 0.5708 -0.1551 0.8295

JOB |

Energies

Energy Value Units
SCF Done: -527.456903004 Eh
Zero-point correction 0.368169 Eh
Thermal correction to Energy 0.386311 Eh
Thermal correction to Enthalpy 0.387256 Eh
Thermal correction to Gibbs Free Energy 0.319355 Eh
Sum of electronic and zero-point Energies -527.088734 Eh
Sum of electronic and thermal Energies -527.070592 Eh
Sum of electronic and thermal Enthalpies -527.069647 Eh
Sum of electronic and thermal Free Energies -527.137548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6648 0.4681 0.2806 0.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7593 -86.7263 -85.3212 -0.6217 -0.0478 -0.5391

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