GENERAL INFO

Title: 000070201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47289
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: -347.214804091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2870 -0.2387 -0.9338 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3221 -50.2072 -52.6968 2.3242 -0.6170 -1.1697

JOB |

Energies

Energy Value Units
SCF Done: -347.214801966 Eh
Zero-point correction 0.217301 Eh
Thermal correction to Energy 0.228125 Eh
Thermal correction to Enthalpy 0.229069 Eh
Thermal correction to Gibbs Free Energy 0.182489 Eh
Sum of electronic and zero-point Energies -346.997501 Eh
Sum of electronic and thermal Energies -346.986677 Eh
Sum of electronic and thermal Enthalpies -346.985733 Eh
Sum of electronic and thermal Free Energies -347.032313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2419 -0.2794 0.9823 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2818 -50.3479 -52.7401 -2.3488 -0.5596 1.2846

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