GENERAL INFO

Title: 000085507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.716421213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2190 0.0353 -1.0935 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2398 -66.0705 -66.2833 3.5533 -1.0957 0.6990

JOB |

Energies

Energy Value Units
SCF Done: -425.716417652 Eh
Zero-point correction 0.272561 Eh
Thermal correction to Energy 0.286338 Eh
Thermal correction to Enthalpy 0.287283 Eh
Thermal correction to Gibbs Free Energy 0.232266 Eh
Sum of electronic and zero-point Energies -425.443856 Eh
Sum of electronic and thermal Energies -425.430079 Eh
Sum of electronic and thermal Enthalpies -425.429135 Eh
Sum of electronic and thermal Free Energies -425.484152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 0.1598 -1.0004 1.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4449 -65.8802 -66.3434 3.3279 1.9198 -0.4410

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