GENERAL INFO

Title: 000164909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -441.768190971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3877 1.1622 0.8466 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4665 -62.9791 -64.2055 -5.1791 8.4780 0.6349

JOB |

Energies

Energy Value Units
SCF Done: -441.768208610 Eh
Zero-point correction 0.263754 Eh
Thermal correction to Energy 0.277739 Eh
Thermal correction to Enthalpy 0.278683 Eh
Thermal correction to Gibbs Free Energy 0.222399 Eh
Sum of electronic and zero-point Energies -441.504454 Eh
Sum of electronic and thermal Energies -441.490470 Eh
Sum of electronic and thermal Enthalpies -441.489526 Eh
Sum of electronic and thermal Free Energies -441.545809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3787 1.2592 0.7237 2.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2382 -62.9905 -64.5082 -4.5425 8.8564 0.6560

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