GENERAL INFO

Title: 000060993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45190
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: -347.226890166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 0.6326 1.8208 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3293 -49.9925 -53.6109 2.9590 4.4162 -1.0912

JOB |

Energies

Energy Value Units
SCF Done: -347.226890613 Eh
Zero-point correction 0.218229 Eh
Thermal correction to Energy 0.229355 Eh
Thermal correction to Enthalpy 0.230299 Eh
Thermal correction to Gibbs Free Energy 0.181588 Eh
Sum of electronic and zero-point Energies -347.008661 Eh
Sum of electronic and thermal Energies -346.997536 Eh
Sum of electronic and thermal Enthalpies -346.996592 Eh
Sum of electronic and thermal Free Energies -347.045302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7197 0.6152 1.8316 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1686 -50.2025 -53.7683 3.0817 4.4883 -1.2301

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