GENERAL INFO

Title: 000201405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.330193002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -1.4684 1.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9294 -62.4479 -64.7095 -2.3859 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -423.330197649 Eh
Zero-point correction 0.226126 Eh
Thermal correction to Energy 0.239284 Eh
Thermal correction to Enthalpy 0.240228 Eh
Thermal correction to Gibbs Free Energy 0.185866 Eh
Sum of electronic and zero-point Energies -423.104072 Eh
Sum of electronic and thermal Energies -423.090913 Eh
Sum of electronic and thermal Enthalpies -423.089969 Eh
Sum of electronic and thermal Free Energies -423.144332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.4684 1.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8948 -62.4825 -64.6709 2.3154 0.0006 -0.0002

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