GENERAL INFO

Title: 000231129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2
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: -423.321837976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4789 1.7386 2.3673 4.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0254 -63.4147 -63.7979 -8.0015 -4.8593 -2.8346

JOB |

Energies

Energy Value Units
SCF Done: -423.321842260 Eh
Zero-point correction 0.227736 Eh
Thermal correction to Energy 0.240609 Eh
Thermal correction to Enthalpy 0.241554 Eh
Thermal correction to Gibbs Free Energy 0.187332 Eh
Sum of electronic and zero-point Energies -423.094106 Eh
Sum of electronic and thermal Energies -423.081233 Eh
Sum of electronic and thermal Enthalpies -423.080289 Eh
Sum of electronic and thermal Free Energies -423.134510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3576 1.9329 2.3920 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9076 -64.8224 -63.9544 -9.3256 -5.1925 -3.3882

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