GENERAL INFO

Title: 000138168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.702290184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 -1.4745 1.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1123 -64.7888 -65.7974 -1.1664 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -425.702266484 Eh
Zero-point correction 0.272315 Eh
Thermal correction to Energy 0.286070 Eh
Thermal correction to Enthalpy 0.287015 Eh
Thermal correction to Gibbs Free Energy 0.232718 Eh
Sum of electronic and zero-point Energies -425.429952 Eh
Sum of electronic and thermal Energies -425.416196 Eh
Sum of electronic and thermal Enthalpies -425.415252 Eh
Sum of electronic and thermal Free Energies -425.469548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4743 -0.0001 1.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4202 -65.9299 -64.4809 -0.0001 1.2137 -0.0001

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