GENERAL INFO

Title: 000219643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18N2O
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: -461.627327057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6763 1.0781 -1.2592 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0004 -61.0513 -66.9786 -1.6386 6.3942 -0.9143

JOB |

Energies

Energy Value Units
SCF Done: -461.627337915 Eh
Zero-point correction 0.249528 Eh
Thermal correction to Energy 0.262959 Eh
Thermal correction to Enthalpy 0.263903 Eh
Thermal correction to Gibbs Free Energy 0.210871 Eh
Sum of electronic and zero-point Energies -461.377810 Eh
Sum of electronic and thermal Energies -461.364379 Eh
Sum of electronic and thermal Enthalpies -461.363435 Eh
Sum of electronic and thermal Free Energies -461.416467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4010 -1.5463 1.0967 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6406 -62.6898 -65.2516 3.2979 -6.0552 0.6022

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