GENERAL INFO

Title: 000143725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77733
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: -582.706402791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -1.2879 1.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7861 -91.8466 -92.2744 -0.5673 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -582.706363128 Eh
Zero-point correction 0.383692 Eh
Thermal correction to Energy 0.403248 Eh
Thermal correction to Enthalpy 0.404192 Eh
Thermal correction to Gibbs Free Energy 0.334754 Eh
Sum of electronic and zero-point Energies -582.322672 Eh
Sum of electronic and thermal Energies -582.303115 Eh
Sum of electronic and thermal Enthalpies -582.302171 Eh
Sum of electronic and thermal Free Energies -582.371609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -1.2878 1.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0970 -91.5362 -92.4096 -0.9312 0.0002 -0.0003

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