GENERAL INFO

Title: 000122346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -439.339760477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3477 -1.4372 -0.5573 1.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2003 -59.8404 -64.4786 -4.9281 1.2029 0.8075

JOB |

Energies

Energy Value Units
SCF Done: -439.339742623 Eh
Zero-point correction 0.215627 Eh
Thermal correction to Energy 0.228894 Eh
Thermal correction to Enthalpy 0.229838 Eh
Thermal correction to Gibbs Free Energy 0.172390 Eh
Sum of electronic and zero-point Energies -439.124115 Eh
Sum of electronic and thermal Energies -439.110849 Eh
Sum of electronic and thermal Enthalpies -439.109904 Eh
Sum of electronic and thermal Free Energies -439.167353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 1.5409 0.1190 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8432 -60.8526 -64.7881 4.5204 -1.6718 -0.0443

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