GENERAL INFO

Title: 000267130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H29N
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: -1099.52578807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2853 0.9633 0.7986 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4012 -154.6153 -158.5348 -1.5391 -5.5716 2.5069

JOB |

Energies

Energy Value Units
SCF Done: -1099.52575031 Eh
Zero-point correction 0.479153 Eh
Thermal correction to Energy 0.505309 Eh
Thermal correction to Enthalpy 0.506253 Eh
Thermal correction to Gibbs Free Energy 0.420576 Eh
Sum of electronic and zero-point Energies -1099.046597 Eh
Sum of electronic and thermal Energies -1099.020441 Eh
Sum of electronic and thermal Enthalpies -1099.019497 Eh
Sum of electronic and thermal Free Energies -1099.105175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3017 1.0727 -0.5791 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0178 -154.0501 -159.5506 2.1141 -5.4863 -2.0196

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