GENERAL INFO

Title: 000070227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.520063604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0037 0.0005 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8353 -63.6355 -66.7406 0.0002 1.3303 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -424.520057173 Eh
Zero-point correction 0.246705 Eh
Thermal correction to Energy 0.258866 Eh
Thermal correction to Enthalpy 0.259810 Eh
Thermal correction to Gibbs Free Energy 0.210397 Eh
Sum of electronic and zero-point Energies -424.273352 Eh
Sum of electronic and thermal Energies -424.261191 Eh
Sum of electronic and thermal Enthalpies -424.260247 Eh
Sum of electronic and thermal Free Energies -424.309660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0037 0.0005 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7871 -63.6356 -66.7882 0.0013 1.1794 -0.0046

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