GENERAL INFO

Title: 000167465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 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: -936.716068531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0029 -2.2548 -0.4142 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6075 -119.2383 -131.4527 0.5229 -3.0126 -3.0345

JOB |

Energies

Energy Value Units
SCF Done: -936.716002145 Eh
Zero-point correction 0.353906 Eh
Thermal correction to Energy 0.373491 Eh
Thermal correction to Enthalpy 0.374435 Eh
Thermal correction to Gibbs Free Energy 0.303081 Eh
Sum of electronic and zero-point Energies -936.362096 Eh
Sum of electronic and thermal Energies -936.342511 Eh
Sum of electronic and thermal Enthalpies -936.341567 Eh
Sum of electronic and thermal Free Energies -936.412921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 1.9568 0.3038 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4833 -120.4161 -131.0905 -0.2950 3.8900 -2.7245

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