GENERAL INFO

Title: 000045930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4
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: -690.935271425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 -5.6998 -2.0113 6.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8669 -97.6713 -101.9232 5.6348 9.5057 -2.8467

JOB |

Energies

Energy Value Units
SCF Done: -690.935275635 Eh
Zero-point correction 0.374128 Eh
Thermal correction to Energy 0.395044 Eh
Thermal correction to Enthalpy 0.395988 Eh
Thermal correction to Gibbs Free Energy 0.318641 Eh
Sum of electronic and zero-point Energies -690.561147 Eh
Sum of electronic and thermal Energies -690.540232 Eh
Sum of electronic and thermal Enthalpies -690.539287 Eh
Sum of electronic and thermal Free Energies -690.616634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9802 5.9902 -0.8022 6.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9704 -99.2110 -100.5354 7.3813 -8.0292 3.4208

Report data Creative Commons License
This HTML file Creative Commons License