GENERAL INFO

Title: 000209355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 6
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: -1368.93624341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5132 -1.7623 0.0953 5.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0882 -164.6141 -176.5113 -9.5401 22.6855 7.2051

JOB |

Energies

Energy Value Units
SCF Done: -1368.93626359 Eh
Zero-point correction 0.328039 Eh
Thermal correction to Energy 0.353122 Eh
Thermal correction to Enthalpy 0.354067 Eh
Thermal correction to Gibbs Free Energy 0.267729 Eh
Sum of electronic and zero-point Energies -1368.608225 Eh
Sum of electronic and thermal Energies -1368.583141 Eh
Sum of electronic and thermal Enthalpies -1368.582197 Eh
Sum of electronic and thermal Free Energies -1368.668535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5388 1.6492 -0.3291 5.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4371 -167.5324 -172.7068 -14.9608 -21.5360 -8.3185

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