GENERAL INFO

Title: 000141192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73551
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: -423.332070668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4893 0.0765 1.5573 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0265 -66.3223 -63.5464 -0.3466 -1.2376 0.0820

JOB |

Energies

Energy Value Units
SCF Done: -423.332101798 Eh
Zero-point correction 0.235531 Eh
Thermal correction to Energy 0.244318 Eh
Thermal correction to Enthalpy 0.245262 Eh
Thermal correction to Gibbs Free Energy 0.202640 Eh
Sum of electronic and zero-point Energies -423.096571 Eh
Sum of electronic and thermal Energies -423.087784 Eh
Sum of electronic and thermal Enthalpies -423.086840 Eh
Sum of electronic and thermal Free Energies -423.129462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4694 0.0931 -1.5622 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9973 -66.3391 -63.6679 0.0147 -1.2289 -0.0103

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