GENERAL INFO

Title: 000002913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -866.365372412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2886 -0.0081 0.6982 0.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6900 -118.1656 -122.0841 -0.7149 2.2879 0.1087

JOB |

Energies

Energy Value Units
SCF Done: -866.365378156 Eh
Zero-point correction 0.358833 Eh
Thermal correction to Energy 0.376996 Eh
Thermal correction to Enthalpy 0.377940 Eh
Thermal correction to Gibbs Free Energy 0.313026 Eh
Sum of electronic and zero-point Energies -866.006545 Eh
Sum of electronic and thermal Energies -865.988382 Eh
Sum of electronic and thermal Enthalpies -865.987438 Eh
Sum of electronic and thermal Free Energies -866.052352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 0.0039 0.6853 0.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0226 -118.1196 -121.9152 -0.0670 2.0554 -0.0020

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