GENERAL INFO

Title: 000010868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2
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: -617.215038612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 -0.0424 1.7051 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7625 -91.0823 -92.1946 3.7746 0.0455 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -617.215043003 Eh
Zero-point correction 0.330488 Eh
Thermal correction to Energy 0.345121 Eh
Thermal correction to Enthalpy 0.346065 Eh
Thermal correction to Gibbs Free Energy 0.288155 Eh
Sum of electronic and zero-point Energies -616.884555 Eh
Sum of electronic and thermal Energies -616.869922 Eh
Sum of electronic and thermal Enthalpies -616.868978 Eh
Sum of electronic and thermal Free Energies -616.926888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 1.7052 0.0407 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8568 -92.6873 -90.9878 0.0623 -3.8268 -0.0405

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