GENERAL INFO

Title: 000240930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2
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: -617.231846037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1546 -1.6065 -0.2776 1.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0661 -89.9708 -91.1742 1.1672 0.8510 5.3747

JOB |

Energies

Energy Value Units
SCF Done: -617.231879405 Eh
Zero-point correction 0.327845 Eh
Thermal correction to Energy 0.343953 Eh
Thermal correction to Enthalpy 0.344897 Eh
Thermal correction to Gibbs Free Energy 0.283091 Eh
Sum of electronic and zero-point Energies -616.904034 Eh
Sum of electronic and thermal Energies -616.887927 Eh
Sum of electronic and thermal Enthalpies -616.886983 Eh
Sum of electronic and thermal Free Energies -616.948788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 1.5625 -0.4255 1.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3029 -90.8692 -89.9022 0.5377 -0.1789 -5.4685

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