GENERAL INFO

Title: 000009496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6025
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: -519.092269992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5697 -0.3164 0.7451 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3176 -69.4006 -79.1009 6.7593 1.3481 2.5152

JOB |

Energies

Energy Value Units
SCF Done: -519.092269248 Eh
Zero-point correction 0.296073 Eh
Thermal correction to Energy 0.312017 Eh
Thermal correction to Enthalpy 0.312961 Eh
Thermal correction to Gibbs Free Energy 0.251613 Eh
Sum of electronic and zero-point Energies -518.796196 Eh
Sum of electronic and thermal Energies -518.780252 Eh
Sum of electronic and thermal Enthalpies -518.779308 Eh
Sum of electronic and thermal Free Energies -518.840656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5727 -0.2470 -0.7565 3.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6569 -69.1330 -79.1957 -6.7871 1.1276 -2.4580

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