GENERAL INFO

Title: 000161865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 9
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: -1633.66158809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8319 -0.0913 -3.4292 3.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6314 -195.9942 -186.0212 21.9520 18.4999 -9.1079

JOB |

Energies

Energy Value Units
SCF Done: -1633.66157171 Eh
Zero-point correction 0.366100 Eh
Thermal correction to Energy 0.395634 Eh
Thermal correction to Enthalpy 0.396578 Eh
Thermal correction to Gibbs Free Energy 0.305489 Eh
Sum of electronic and zero-point Energies -1633.295472 Eh
Sum of electronic and thermal Energies -1633.265938 Eh
Sum of electronic and thermal Enthalpies -1633.264994 Eh
Sum of electronic and thermal Free Energies -1633.356083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0119 -0.0069 3.3825 3.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3208 -192.7982 -188.6950 -21.4667 -18.9553 -9.5685

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