GENERAL INFO

Title: 000141875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -464.983416538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2203 0.4670 0.2433 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3579 -70.1963 -75.5207 -1.5725 -5.4242 -1.8438

JOB |

Energies

Energy Value Units
SCF Done: -464.983423505 Eh
Zero-point correction 0.301734 Eh
Thermal correction to Energy 0.316736 Eh
Thermal correction to Enthalpy 0.317680 Eh
Thermal correction to Gibbs Free Energy 0.259732 Eh
Sum of electronic and zero-point Energies -464.681690 Eh
Sum of electronic and thermal Energies -464.666687 Eh
Sum of electronic and thermal Enthalpies -464.665743 Eh
Sum of electronic and thermal Free Energies -464.723691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1702 0.5003 0.2160 0.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8857 -70.0510 -75.1480 -2.0917 -5.5729 -1.6292

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