GENERAL INFO

Title: 000275701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2
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: -346.028893155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -1.6363 0.0318 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8876 -51.2500 -53.2606 -0.8147 0.3951 -0.0751

JOB |

Energies

Energy Value Units
SCF Done: -346.028906580 Eh
Zero-point correction 0.193658 Eh
Thermal correction to Energy 0.204487 Eh
Thermal correction to Enthalpy 0.205431 Eh
Thermal correction to Gibbs Free Energy 0.158925 Eh
Sum of electronic and zero-point Energies -345.835249 Eh
Sum of electronic and thermal Energies -345.824420 Eh
Sum of electronic and thermal Enthalpies -345.823476 Eh
Sum of electronic and thermal Free Energies -345.869981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3354 1.6136 0.0135 2.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7671 -51.3218 -53.2744 -0.7023 -0.0540 -0.0130

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