GENERAL INFO

Title: 000215877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O
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: -499.730533045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7834 3.8440 -1.2093 4.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6873 -74.2997 -70.5743 2.8368 1.1949 2.4344

JOB |

Energies

Energy Value Units
SCF Done: -499.730521087 Eh
Zero-point correction 0.256367 Eh
Thermal correction to Energy 0.270938 Eh
Thermal correction to Enthalpy 0.271882 Eh
Thermal correction to Gibbs Free Energy 0.213677 Eh
Sum of electronic and zero-point Energies -499.474154 Eh
Sum of electronic and thermal Energies -499.459583 Eh
Sum of electronic and thermal Enthalpies -499.458639 Eh
Sum of electronic and thermal Free Energies -499.516844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0275 3.7132 1.2329 4.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1940 -74.2596 -70.5725 -3.7718 1.1151 -2.6857

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