GENERAL INFO

Title: 000207122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121749
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: -463.792506850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7621 0.2145 -1.5242 1.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1052 -67.1685 -71.5987 0.5062 -3.2898 -0.2510

JOB |

Energies

Energy Value Units
SCF Done: -463.792283862 Eh
Zero-point correction 0.281282 Eh
Thermal correction to Energy 0.294239 Eh
Thermal correction to Enthalpy 0.295183 Eh
Thermal correction to Gibbs Free Energy 0.241837 Eh
Sum of electronic and zero-point Energies -463.511001 Eh
Sum of electronic and thermal Energies -463.498045 Eh
Sum of electronic and thermal Enthalpies -463.497101 Eh
Sum of electronic and thermal Free Energies -463.550447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -0.0436 -1.5561 1.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0127 -67.3561 -71.6077 -0.3725 -3.4665 -1.1037

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