GENERAL INFO

Title: 000071994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46110
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: -424.552778979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1435 0.1847 -0.2228 1.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9535 -63.2058 -67.3646 -0.7013 1.4893 5.4980

JOB |

Energies

Energy Value Units
SCF Done: -424.552706206 Eh
Zero-point correction 0.255296 Eh
Thermal correction to Energy 0.266817 Eh
Thermal correction to Enthalpy 0.267761 Eh
Thermal correction to Gibbs Free Energy 0.219238 Eh
Sum of electronic and zero-point Energies -424.297410 Eh
Sum of electronic and thermal Energies -424.285889 Eh
Sum of electronic and thermal Enthalpies -424.284945 Eh
Sum of electronic and thermal Free Energies -424.333468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1373 -0.2311 0.2122 1.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9529 -63.7596 -66.7661 0.6581 -1.6330 5.6403

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