GENERAL INFO

Title: 000231944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2
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: -655.262273012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4750 -0.0991 -0.1932 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5756 -90.9937 -103.9605 0.3944 1.4238 -1.2682

JOB |

Energies

Energy Value Units
SCF Done: -655.262238358 Eh
Zero-point correction 0.332861 Eh
Thermal correction to Energy 0.349013 Eh
Thermal correction to Enthalpy 0.349957 Eh
Thermal correction to Gibbs Free Energy 0.288757 Eh
Sum of electronic and zero-point Energies -654.929378 Eh
Sum of electronic and thermal Energies -654.913226 Eh
Sum of electronic and thermal Enthalpies -654.912281 Eh
Sum of electronic and thermal Free Energies -654.973481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4778 -0.0616 0.1573 2.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5145 -90.8874 -104.1278 -0.2144 1.2566 -0.3968

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