GENERAL INFO

Title: 000141915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1
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: -559.547737095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6399 0.0002 -2.6802 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7633 -76.1614 -88.0828 0.0024 -12.6781 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -559.547775344 Eh
Zero-point correction 0.261249 Eh
Thermal correction to Energy 0.276596 Eh
Thermal correction to Enthalpy 0.277540 Eh
Thermal correction to Gibbs Free Energy 0.218269 Eh
Sum of electronic and zero-point Energies -559.286526 Eh
Sum of electronic and thermal Energies -559.271180 Eh
Sum of electronic and thermal Enthalpies -559.270235 Eh
Sum of electronic and thermal Free Energies -559.329506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 0.0006 -2.8411 4.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1645 -76.1602 -89.3966 0.0053 -13.2952 0.0012

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