GENERAL INFO

Title: 000014060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -519.092796371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2078 1.9262 1.4873 2.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7850 -76.3992 -76.4430 5.9010 0.4921 2.2218

JOB |

Energies

Energy Value Units
SCF Done: -519.092782660 Eh
Zero-point correction 0.294490 Eh
Thermal correction to Energy 0.310180 Eh
Thermal correction to Enthalpy 0.311124 Eh
Thermal correction to Gibbs Free Energy 0.253570 Eh
Sum of electronic and zero-point Energies -518.798293 Eh
Sum of electronic and thermal Energies -518.782603 Eh
Sum of electronic and thermal Enthalpies -518.781658 Eh
Sum of electronic and thermal Free Energies -518.839213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3012 -1.8589 1.4943 2.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0947 -77.1229 -76.5164 5.4940 -0.6542 -2.0732

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