GENERAL INFO

Title: 000144329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.735326638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 -0.3533 0.2370 0.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0875 -67.7734 -71.4912 -0.7132 -3.6651 -0.7970

JOB |

Energies

Energy Value Units
SCF Done: -463.735304016 Eh
Zero-point correction 0.282604 Eh
Thermal correction to Energy 0.294687 Eh
Thermal correction to Enthalpy 0.295631 Eh
Thermal correction to Gibbs Free Energy 0.245160 Eh
Sum of electronic and zero-point Energies -463.452700 Eh
Sum of electronic and thermal Energies -463.440617 Eh
Sum of electronic and thermal Enthalpies -463.439673 Eh
Sum of electronic and thermal Free Energies -463.490144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.3550 -0.2356 0.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8527 -67.7128 -71.7912 0.6288 -3.5863 0.6716

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