GENERAL INFO

Title: 000145440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79338
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: -582.702271144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 -0.3223 0.8111 1.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5614 -90.9954 -91.0282 -0.8482 -1.8513 -1.5149

JOB |

Energies

Energy Value Units
SCF Done: -582.702220787 Eh
Zero-point correction 0.383588 Eh
Thermal correction to Energy 0.403085 Eh
Thermal correction to Enthalpy 0.404029 Eh
Thermal correction to Gibbs Free Energy 0.333732 Eh
Sum of electronic and zero-point Energies -582.318633 Eh
Sum of electronic and thermal Energies -582.299136 Eh
Sum of electronic and thermal Enthalpies -582.298192 Eh
Sum of electronic and thermal Free Energies -582.368489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0630 0.3468 -0.7529 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7902 -90.8684 -91.0335 0.8666 1.9123 -1.4958

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