GENERAL INFO

Title: 000033251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 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: -478.594584837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2460 2.3900 2.2183 5.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9741 -68.4217 -68.8732 10.2436 6.5297 -3.5662

JOB |

Energies

Energy Value Units
SCF Done: -478.594616976 Eh
Zero-point correction 0.244994 Eh
Thermal correction to Energy 0.258772 Eh
Thermal correction to Enthalpy 0.259717 Eh
Thermal correction to Gibbs Free Energy 0.203689 Eh
Sum of electronic and zero-point Energies -478.349623 Eh
Sum of electronic and thermal Energies -478.335845 Eh
Sum of electronic and thermal Enthalpies -478.334900 Eh
Sum of electronic and thermal Free Energies -478.390928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0865 2.2773 -2.6039 5.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8770 -68.7624 -70.3671 -10.2866 8.4885 4.1704

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