GENERAL INFO

Title: 000049402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -907.996088999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 0.0868 -0.3336 0.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4760 -129.0441 -140.1298 -4.2810 -7.2689 2.7637

JOB |

Energies

Energy Value Units
SCF Done: -907.996109422 Eh
Zero-point correction 0.427780 Eh
Thermal correction to Energy 0.450094 Eh
Thermal correction to Enthalpy 0.451038 Eh
Thermal correction to Gibbs Free Energy 0.376508 Eh
Sum of electronic and zero-point Energies -907.568330 Eh
Sum of electronic and thermal Energies -907.546016 Eh
Sum of electronic and thermal Enthalpies -907.545072 Eh
Sum of electronic and thermal Free Energies -907.619602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3240 0.1956 -0.3146 0.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6679 -131.1788 -138.8976 -2.7657 -8.4490 3.0776

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