GENERAL INFO

Title: 000143727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77731
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: -425.700224488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -1.4249 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3487 -65.6566 -65.2044 0.0362 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -425.700187802 Eh
Zero-point correction 0.271737 Eh
Thermal correction to Energy 0.285166 Eh
Thermal correction to Enthalpy 0.286111 Eh
Thermal correction to Gibbs Free Energy 0.233365 Eh
Sum of electronic and zero-point Energies -425.428451 Eh
Sum of electronic and thermal Energies -425.415021 Eh
Sum of electronic and thermal Enthalpies -425.414077 Eh
Sum of electronic and thermal Free Energies -425.466823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4249 0.0000 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3714 -65.3089 -65.6345 0.0000 0.2247 0.0000

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