GENERAL INFO

Title: 000118988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 1 O 7
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: -1466.16800302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6866 0.5815 0.5692 6.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7030 -181.6944 -180.9188 -16.1396 -1.9743 -2.3376

JOB |

Energies

Energy Value Units
SCF Done: -1466.16790037 Eh
Zero-point correction 0.351649 Eh
Thermal correction to Energy 0.378622 Eh
Thermal correction to Enthalpy 0.379566 Eh
Thermal correction to Gibbs Free Energy 0.290728 Eh
Sum of electronic and zero-point Energies -1465.816252 Eh
Sum of electronic and thermal Energies -1465.789279 Eh
Sum of electronic and thermal Enthalpies -1465.788335 Eh
Sum of electronic and thermal Free Energies -1465.877172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6622 -0.9524 0.3038 6.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3603 -184.1881 -179.6459 13.1122 -2.9523 0.3742

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