GENERAL INFO

Title: 000042677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -582.738502922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.9969 -0.0022 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3128 -89.6368 -92.6883 -0.0015 0.7549 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -582.738505590 Eh
Zero-point correction 0.385673 Eh
Thermal correction to Energy 0.404818 Eh
Thermal correction to Enthalpy 0.405762 Eh
Thermal correction to Gibbs Free Energy 0.336409 Eh
Sum of electronic and zero-point Energies -582.352833 Eh
Sum of electronic and thermal Energies -582.333688 Eh
Sum of electronic and thermal Enthalpies -582.332744 Eh
Sum of electronic and thermal Free Energies -582.402097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.9969 0.0005 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3011 -89.4699 -92.7003 0.0009 0.7276 -0.0001

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