GENERAL INFO

Title: 000077063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -347.225320991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0058 -1.0432 1.3244 1.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7587 -50.1152 -52.7509 -5.3210 1.1317 0.9865

JOB |

Energies

Energy Value Units
SCF Done: -347.225324895 Eh
Zero-point correction 0.218184 Eh
Thermal correction to Energy 0.229335 Eh
Thermal correction to Enthalpy 0.230279 Eh
Thermal correction to Gibbs Free Energy 0.181257 Eh
Sum of electronic and zero-point Energies -347.007141 Eh
Sum of electronic and thermal Energies -346.995990 Eh
Sum of electronic and thermal Enthalpies -346.995046 Eh
Sum of electronic and thermal Free Energies -347.044068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9918 -1.0814 1.3041 1.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5079 -50.4353 -52.8155 -5.5750 1.0425 1.0330

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