GENERAL INFO

Title: 000119008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 31 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1155.19298051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 -1.4828 -1.2051 1.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7101 -148.5748 -162.1757 -0.8855 -5.4017 20.2107

JOB |

Energies

Energy Value Units
SCF Done: -1155.19295571 Eh
Zero-point correction 0.506601 Eh
Thermal correction to Energy 0.535075 Eh
Thermal correction to Enthalpy 0.536020 Eh
Thermal correction to Gibbs Free Energy 0.446305 Eh
Sum of electronic and zero-point Energies -1154.686355 Eh
Sum of electronic and thermal Energies -1154.657880 Eh
Sum of electronic and thermal Enthalpies -1154.656936 Eh
Sum of electronic and thermal Free Energies -1154.746651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 1.9132 0.0391 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4740 -134.1775 -176.7970 -0.0329 -0.4985 0.2090

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