GENERAL INFO

Title: 000297260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2
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: -424.525770829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -0.0002 -1.4798 1.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6712 -60.2306 -66.9651 -0.0008 -1.3148 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -424.525758893 Eh
Zero-point correction 0.253770 Eh
Thermal correction to Energy 0.264989 Eh
Thermal correction to Enthalpy 0.265933 Eh
Thermal correction to Gibbs Free Energy 0.217944 Eh
Sum of electronic and zero-point Energies -424.271989 Eh
Sum of electronic and thermal Energies -424.260770 Eh
Sum of electronic and thermal Enthalpies -424.259826 Eh
Sum of electronic and thermal Free Energies -424.307815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 -0.0001 -1.4701 1.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6959 -60.2302 -66.9698 0.0004 1.3869 -0.0003

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