GENERAL INFO

Title: 000242206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H30N2
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: -621.982769753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2524 -1.2098 -0.6792 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7226 -99.3722 -97.6236 8.1061 -1.1679 -1.5944

JOB |

Energies

Energy Value Units
SCF Done: -621.982760655 Eh
Zero-point correction 0.413620 Eh
Thermal correction to Energy 0.434487 Eh
Thermal correction to Enthalpy 0.435431 Eh
Thermal correction to Gibbs Free Energy 0.361231 Eh
Sum of electronic and zero-point Energies -621.569140 Eh
Sum of electronic and thermal Energies -621.548274 Eh
Sum of electronic and thermal Enthalpies -621.547330 Eh
Sum of electronic and thermal Free Energies -621.621529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2775 1.1980 -0.6903 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3466 -99.7478 -97.6484 7.9250 1.1158 1.5535

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