GENERAL INFO

Title: 000118236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108633
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: -907.983353188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 0.0350 0.5323 0.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6855 -133.0785 -130.5369 0.1877 -1.5135 -1.3977

JOB |

Energies

Energy Value Units
SCF Done: -907.983335321 Eh
Zero-point correction 0.430913 Eh
Thermal correction to Energy 0.451874 Eh
Thermal correction to Enthalpy 0.452818 Eh
Thermal correction to Gibbs Free Energy 0.378868 Eh
Sum of electronic and zero-point Energies -907.552422 Eh
Sum of electronic and thermal Energies -907.531461 Eh
Sum of electronic and thermal Enthalpies -907.530517 Eh
Sum of electronic and thermal Free Energies -907.604467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -0.0412 0.5304 0.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7330 -133.1150 -130.5323 0.1537 1.4820 1.3758

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