GENERAL INFO

Title: 000108277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -636.826380212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4816 0.0264 0.3642 0.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5217 -93.2779 -94.0858 -0.0465 1.8939 3.4786

JOB |

Energies

Energy Value Units
SCF Done: -636.826374647 Eh
Zero-point correction 0.302182 Eh
Thermal correction to Energy 0.316024 Eh
Thermal correction to Enthalpy 0.316968 Eh
Thermal correction to Gibbs Free Energy 0.261613 Eh
Sum of electronic and zero-point Energies -636.524193 Eh
Sum of electronic and thermal Energies -636.510350 Eh
Sum of electronic and thermal Enthalpies -636.509406 Eh
Sum of electronic and thermal Free Energies -636.564762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4794 0.1241 -0.3467 0.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5831 -91.5812 -95.7994 -0.5022 1.8821 -2.7808

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