GENERAL INFO

Title: 000227424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143208
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: -616.007930042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0746 -1.6929 -1.0615 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2128 -88.2897 -94.4214 -1.6872 -1.1791 -1.0811

JOB |

Energies

Energy Value Units
SCF Done: -616.007922322 Eh
Zero-point correction 0.306773 Eh
Thermal correction to Energy 0.321088 Eh
Thermal correction to Enthalpy 0.322032 Eh
Thermal correction to Gibbs Free Energy 0.263514 Eh
Sum of electronic and zero-point Energies -615.701149 Eh
Sum of electronic and thermal Energies -615.686834 Eh
Sum of electronic and thermal Enthalpies -615.685890 Eh
Sum of electronic and thermal Free Energies -615.744409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0742 -1.6500 1.1276 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7965 -88.2229 -94.6170 1.9917 -1.3095 0.8910

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