GENERAL INFO

Title: 000044996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -558.353057546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9407 -0.5053 1.4086 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2093 -79.1839 -81.6432 -5.9049 7.6072 4.1144

JOB |

Energies

Energy Value Units
SCF Done: -558.353057907 Eh
Zero-point correction 0.324003 Eh
Thermal correction to Energy 0.341443 Eh
Thermal correction to Enthalpy 0.342387 Eh
Thermal correction to Gibbs Free Energy 0.275538 Eh
Sum of electronic and zero-point Energies -558.029055 Eh
Sum of electronic and thermal Energies -558.011615 Eh
Sum of electronic and thermal Enthalpies -558.010671 Eh
Sum of electronic and thermal Free Energies -558.077520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9391 0.5389 1.3994 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8548 -79.1005 -81.6692 -6.1085 -7.6650 -4.0749

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