GENERAL INFO

Title: 000105424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.459044305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -1.1129 1.0442 1.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2581 -59.3026 -58.4766 -0.2445 0.6327 -0.9634

JOB |

Energies

Energy Value Units
SCF Done: -386.459039437 Eh
Zero-point correction 0.245246 Eh
Thermal correction to Energy 0.257693 Eh
Thermal correction to Enthalpy 0.258637 Eh
Thermal correction to Gibbs Free Energy 0.206343 Eh
Sum of electronic and zero-point Energies -386.213794 Eh
Sum of electronic and thermal Energies -386.201346 Eh
Sum of electronic and thermal Enthalpies -386.200402 Eh
Sum of electronic and thermal Free Energies -386.252696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0492 -1.1833 0.9652 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2144 -59.2994 -58.7277 -0.0309 0.6641 -0.8492

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