GENERAL INFO

Title: 000219621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O
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: -656.705373488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6800 -1.6665 1.7114 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2195 -95.1417 -97.1094 7.4295 -7.4271 2.2438

JOB |

Energies

Energy Value Units
SCF Done: -656.705378792 Eh
Zero-point correction 0.368296 Eh
Thermal correction to Energy 0.388356 Eh
Thermal correction to Enthalpy 0.389301 Eh
Thermal correction to Gibbs Free Energy 0.316240 Eh
Sum of electronic and zero-point Energies -656.337083 Eh
Sum of electronic and thermal Energies -656.317022 Eh
Sum of electronic and thermal Enthalpies -656.316078 Eh
Sum of electronic and thermal Free Energies -656.389139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6666 -2.1899 -0.9637 2.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1974 -97.4783 -95.0070 -9.9598 -4.0333 -2.0810

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