GENERAL INFO

Title: 000070776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46816
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: -463.778419825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2118 -1.4613 -1.1826 1.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0372 -70.0766 -70.3365 5.7785 3.0036 -2.9105

JOB |

Energies

Energy Value Units
SCF Done: -463.778420288 Eh
Zero-point correction 0.283946 Eh
Thermal correction to Energy 0.296224 Eh
Thermal correction to Enthalpy 0.297168 Eh
Thermal correction to Gibbs Free Energy 0.246208 Eh
Sum of electronic and zero-point Energies -463.494474 Eh
Sum of electronic and thermal Energies -463.482196 Eh
Sum of electronic and thermal Enthalpies -463.481252 Eh
Sum of electronic and thermal Free Energies -463.532213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 -1.4546 -1.1913 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9423 -70.2825 -70.2755 5.8154 2.9285 -2.8576

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