GENERAL INFO

Title: 000087897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 N 2 O 5
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: -1526.98401327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3869 -2.0957 1.6418 5.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6756 -203.5867 -192.1854 -34.0945 10.6889 1.1249

JOB |

Energies

Energy Value Units
SCF Done: -1526.98399597 Eh
Zero-point correction 0.453574 Eh
Thermal correction to Energy 0.481545 Eh
Thermal correction to Enthalpy 0.482489 Eh
Thermal correction to Gibbs Free Energy 0.393350 Eh
Sum of electronic and zero-point Energies -1526.530422 Eh
Sum of electronic and thermal Energies -1526.502451 Eh
Sum of electronic and thermal Enthalpies -1526.501507 Eh
Sum of electronic and thermal Free Energies -1526.590646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4842 1.9935 1.5011 5.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9220 -206.9568 -192.6249 -33.9419 -7.9076 -1.3627

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