GENERAL INFO

Title: 000020815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14776
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: -908.005103159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 -0.7347 -0.6498 1.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1674 -134.3199 -130.5350 -1.7263 5.1960 -3.9259

JOB |

Energies

Energy Value Units
SCF Done: -908.005077660 Eh
Zero-point correction 0.428946 Eh
Thermal correction to Energy 0.451205 Eh
Thermal correction to Enthalpy 0.452150 Eh
Thermal correction to Gibbs Free Energy 0.374835 Eh
Sum of electronic and zero-point Energies -907.576132 Eh
Sum of electronic and thermal Energies -907.553872 Eh
Sum of electronic and thermal Enthalpies -907.552928 Eh
Sum of electronic and thermal Free Energies -907.630242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 -0.4096 0.8816 1.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0738 -131.2914 -133.9401 3.5633 4.5142 3.9753

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