GENERAL INFO

Title: 000154106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 O 3
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: -1286.83243909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3156 0.0058 2.6799 5.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3183 -160.7467 -174.9747 -2.9434 0.4418 -9.2857

JOB |

Energies

Energy Value Units
SCF Done: -1286.83245289 Eh
Zero-point correction 0.483008 Eh
Thermal correction to Energy 0.512985 Eh
Thermal correction to Enthalpy 0.513929 Eh
Thermal correction to Gibbs Free Energy 0.418662 Eh
Sum of electronic and zero-point Energies -1286.349445 Eh
Sum of electronic and thermal Energies -1286.319468 Eh
Sum of electronic and thermal Enthalpies -1286.318524 Eh
Sum of electronic and thermal Free Energies -1286.413791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3703 -0.1764 2.5836 5.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0103 -161.0120 -175.0317 -3.3082 0.1659 9.3264

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