GENERAL INFO

Title: 000101417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -710.517259473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8979 -0.4972 0.2626 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6873 -104.3721 -101.7326 0.9081 0.0785 -4.6280

JOB |

Energies

Energy Value Units
SCF Done: -710.517316884 Eh
Zero-point correction 0.346213 Eh
Thermal correction to Energy 0.364833 Eh
Thermal correction to Enthalpy 0.365777 Eh
Thermal correction to Gibbs Free Energy 0.298102 Eh
Sum of electronic and zero-point Energies -710.171104 Eh
Sum of electronic and thermal Energies -710.152484 Eh
Sum of electronic and thermal Enthalpies -710.151540 Eh
Sum of electronic and thermal Free Energies -710.219215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9312 0.3340 -0.1035 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6351 -101.8696 -104.3179 -0.1821 0.0158 -4.6572

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