GENERAL INFO

Title: 000122243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.231486108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3501 0.4334 -0.3265 10.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4210 -61.7733 -68.0834 4.4891 -3.6760 -0.7615

JOB |

Energies

Energy Value Units
SCF Done: -518.231434961 Eh
Zero-point correction 0.286634 Eh
Thermal correction to Energy 0.301491 Eh
Thermal correction to Enthalpy 0.302435 Eh
Thermal correction to Gibbs Free Energy 0.242762 Eh
Sum of electronic and zero-point Energies -517.944801 Eh
Sum of electronic and thermal Energies -517.929944 Eh
Sum of electronic and thermal Enthalpies -517.929000 Eh
Sum of electronic and thermal Free Energies -517.988673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7176 0.6596 0.6108 9.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0894 -61.8520 -67.8738 -6.7330 3.4323 0.2614

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