GENERAL INFO

Title: 000150503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 8
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: -1504.36019855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3943 -1.9405 4.1608 7.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0219 -161.5025 -189.9066 10.0445 -4.6593 9.7199

JOB |

Energies

Energy Value Units
SCF Done: -1504.36022017 Eh
Zero-point correction 0.374920 Eh
Thermal correction to Energy 0.400437 Eh
Thermal correction to Enthalpy 0.401382 Eh
Thermal correction to Gibbs Free Energy 0.318114 Eh
Sum of electronic and zero-point Energies -1503.985300 Eh
Sum of electronic and thermal Energies -1503.959783 Eh
Sum of electronic and thermal Enthalpies -1503.958839 Eh
Sum of electronic and thermal Free Energies -1504.042106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3081 3.2754 -3.3825 7.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9492 -169.7836 -180.9012 -9.5131 0.7012 16.0435

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