GENERAL INFO

Title: 000205589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N
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: -908.009491727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3556 -0.0838 0.6027 0.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6528 -132.9655 -138.8753 -2.5492 -4.1146 -0.4983

JOB |

Energies

Energy Value Units
SCF Done: -908.009447503 Eh
Zero-point correction 0.428380 Eh
Thermal correction to Energy 0.450924 Eh
Thermal correction to Enthalpy 0.451868 Eh
Thermal correction to Gibbs Free Energy 0.372334 Eh
Sum of electronic and zero-point Energies -907.581067 Eh
Sum of electronic and thermal Energies -907.558523 Eh
Sum of electronic and thermal Enthalpies -907.557579 Eh
Sum of electronic and thermal Free Energies -907.637113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3567 0.0485 -0.6057 0.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9788 -132.9202 -138.7472 2.9541 4.1108 -0.8488

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