GENERAL INFO

Title: 000112682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -423.339048590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 -4.4652 0.2432 4.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1811 -66.5582 -60.5155 14.0346 0.3390 0.5911

JOB |

Energies

Energy Value Units
SCF Done: -423.339067524 Eh
Zero-point correction 0.228430 Eh
Thermal correction to Energy 0.241546 Eh
Thermal correction to Enthalpy 0.242490 Eh
Thermal correction to Gibbs Free Energy 0.188024 Eh
Sum of electronic and zero-point Energies -423.110637 Eh
Sum of electronic and thermal Energies -423.097522 Eh
Sum of electronic and thermal Enthalpies -423.096577 Eh
Sum of electronic and thermal Free Energies -423.151044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8373 -4.5456 0.3930 4.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5183 -68.6164 -60.5574 15.3325 -0.1297 0.7544

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