GENERAL INFO

Title: 000030622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20697
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: -519.100875501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9694 -2.3114 -0.0216 3.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4822 -73.0585 -79.2931 7.7273 -0.0045 0.0825

JOB |

Energies

Energy Value Units
SCF Done: -519.100873312 Eh
Zero-point correction 0.295395 Eh
Thermal correction to Energy 0.311252 Eh
Thermal correction to Enthalpy 0.312196 Eh
Thermal correction to Gibbs Free Energy 0.250710 Eh
Sum of electronic and zero-point Energies -518.805478 Eh
Sum of electronic and thermal Energies -518.789621 Eh
Sum of electronic and thermal Enthalpies -518.788677 Eh
Sum of electronic and thermal Free Energies -518.850164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9844 2.2920 -0.0026 3.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9411 -73.2600 -79.2945 -7.6677 0.0291 0.0199

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