GENERAL INFO

Title: 000077363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1407.14700992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 1.8372 -1.4601 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7488 -153.7810 -175.5257 -16.8058 -3.6112 -6.3975

JOB |

Energies

Energy Value Units
SCF Done: -1407.14707419 Eh
Zero-point correction 0.336422 Eh
Thermal correction to Energy 0.361090 Eh
Thermal correction to Enthalpy 0.362035 Eh
Thermal correction to Gibbs Free Energy 0.281344 Eh
Sum of electronic and zero-point Energies -1406.810652 Eh
Sum of electronic and thermal Energies -1406.785984 Eh
Sum of electronic and thermal Enthalpies -1406.785040 Eh
Sum of electronic and thermal Free Energies -1406.865730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 -2.1950 0.8723 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1286 -152.8589 -177.0173 15.1251 8.5867 0.5444

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