GENERAL INFO

Title: 000044022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -715.333543852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 0.3736 -0.1009 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0121 -106.9868 -104.3452 -1.4845 -0.5030 -3.8059

JOB |

Energies

Energy Value Units
SCF Done: -715.333452642 Eh
Zero-point correction 0.357726 Eh
Thermal correction to Energy 0.374566 Eh
Thermal correction to Enthalpy 0.375510 Eh
Thermal correction to Gibbs Free Energy 0.313062 Eh
Sum of electronic and zero-point Energies -714.975726 Eh
Sum of electronic and thermal Energies -714.958887 Eh
Sum of electronic and thermal Enthalpies -714.957943 Eh
Sum of electronic and thermal Free Energies -715.020390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 0.3870 -0.0279 0.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4865 -105.0094 -105.8715 -0.9686 -1.5763 -3.8023

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