GENERAL INFO

Title: 000066931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 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: -559.493894710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0268 0.1064 -0.7458 1.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9882 -84.1633 -82.5780 5.5639 -0.4781 -1.6037

JOB |

Energies

Energy Value Units
SCF Done: -559.493896957 Eh
Zero-point correction 0.346075 Eh
Thermal correction to Energy 0.363932 Eh
Thermal correction to Enthalpy 0.364876 Eh
Thermal correction to Gibbs Free Energy 0.298042 Eh
Sum of electronic and zero-point Energies -559.147822 Eh
Sum of electronic and thermal Energies -559.129965 Eh
Sum of electronic and thermal Enthalpies -559.129021 Eh
Sum of electronic and thermal Free Energies -559.195855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0355 0.1363 -0.7287 1.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0488 -84.0064 -82.7947 5.6111 -0.1883 -1.5841

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