GENERAL INFO

Title: 000217327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2
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: -616.027031181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7339 0.7424 0.7470 2.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2388 -85.6617 -93.8088 -6.3868 -6.8337 -0.3554

JOB |

Energies

Energy Value Units
SCF Done: -616.026981236 Eh
Zero-point correction 0.306961 Eh
Thermal correction to Energy 0.321891 Eh
Thermal correction to Enthalpy 0.322835 Eh
Thermal correction to Gibbs Free Energy 0.263948 Eh
Sum of electronic and zero-point Energies -615.720020 Eh
Sum of electronic and thermal Energies -615.705090 Eh
Sum of electronic and thermal Enthalpies -615.704146 Eh
Sum of electronic and thermal Free Energies -615.763033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7252 0.6455 0.8501 2.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0807 -85.7317 -93.9794 -5.6774 -7.3709 0.4888

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