GENERAL INFO

Title: 000003813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 3 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: -1579.91294696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9711 -0.0801 0.4984 6.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3835 -164.8678 -209.6488 -28.6327 7.3480 -0.4902

JOB |

Energies

Energy Value Units
SCF Done: -1579.91293281 Eh
Zero-point correction 0.427037 Eh
Thermal correction to Energy 0.454738 Eh
Thermal correction to Enthalpy 0.455683 Eh
Thermal correction to Gibbs Free Energy 0.370710 Eh
Sum of electronic and zero-point Energies -1579.485895 Eh
Sum of electronic and thermal Energies -1579.458194 Eh
Sum of electronic and thermal Enthalpies -1579.457250 Eh
Sum of electronic and thermal Free Energies -1579.542223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9762 -0.1687 -0.3922 6.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3565 -164.2395 -209.8471 28.0164 6.6098 -0.7497

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