GENERAL INFO

Title: 000165811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 29 N 1 O 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: -1212.68536638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6616 0.0476 -1.0282 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0580 -171.0299 -174.5384 4.4541 -0.0196 2.5103

JOB |

Energies

Energy Value Units
SCF Done: -1212.68527621 Eh
Zero-point correction 0.492634 Eh
Thermal correction to Energy 0.518158 Eh
Thermal correction to Enthalpy 0.519102 Eh
Thermal correction to Gibbs Free Energy 0.434834 Eh
Sum of electronic and zero-point Energies -1212.192642 Eh
Sum of electronic and thermal Energies -1212.167119 Eh
Sum of electronic and thermal Enthalpies -1212.166174 Eh
Sum of electronic and thermal Free Energies -1212.250442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6482 0.2083 -1.0306 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1977 -171.0656 -175.0937 2.6973 0.2394 -2.0023

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