GENERAL INFO

Title: 000028515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 2 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: -1377.82067968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 0.8946 -0.3334 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0182 -163.9289 -175.7542 -0.2099 -3.5583 -19.4474

JOB |

Energies

Energy Value Units
SCF Done: -1377.82067288 Eh
Zero-point correction 0.465464 Eh
Thermal correction to Energy 0.494038 Eh
Thermal correction to Enthalpy 0.494982 Eh
Thermal correction to Gibbs Free Energy 0.399850 Eh
Sum of electronic and zero-point Energies -1377.355209 Eh
Sum of electronic and thermal Energies -1377.326635 Eh
Sum of electronic and thermal Enthalpies -1377.325691 Eh
Sum of electronic and thermal Free Energies -1377.420823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 -0.5667 0.4508 1.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8360 -202.9937 -169.7749 -1.4694 20.3397 2.6828

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