GENERAL INFO

Title: 000066942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39000
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: -425.711424085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0340 1.2416 1.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6316 -65.6849 -66.2183 0.5091 -0.0036 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -425.711420458 Eh
Zero-point correction 0.272989 Eh
Thermal correction to Energy 0.286716 Eh
Thermal correction to Enthalpy 0.287661 Eh
Thermal correction to Gibbs Free Energy 0.232031 Eh
Sum of electronic and zero-point Energies -425.438432 Eh
Sum of electronic and thermal Energies -425.424704 Eh
Sum of electronic and thermal Enthalpies -425.423760 Eh
Sum of electronic and thermal Free Energies -425.479390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -1.2419 0.0054 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6703 -66.3146 -65.6464 0.0017 0.6724 0.0064

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