GENERAL INFO

Title: 000185417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 3
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: -649.901338342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1496 6.3321 -1.7450 6.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1774 -91.2364 -81.2765 2.4317 -6.2440 2.7326

JOB |

Energies

Energy Value Units
SCF Done: -649.901237436 Eh
Zero-point correction 0.263565 Eh
Thermal correction to Energy 0.279645 Eh
Thermal correction to Enthalpy 0.280589 Eh
Thermal correction to Gibbs Free Energy 0.218443 Eh
Sum of electronic and zero-point Energies -649.637672 Eh
Sum of electronic and thermal Energies -649.621593 Eh
Sum of electronic and thermal Enthalpies -649.620648 Eh
Sum of electronic and thermal Free Energies -649.682794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5231 -6.4823 -0.3527 6.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6456 -91.0793 -80.4174 3.8394 5.4436 0.3757

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