GENERAL INFO

Title: 000104132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83298
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: -1466.14873560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3239 -1.1489 2.3047 6.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4953 -176.0662 -180.8515 -28.2293 7.4399 -4.9192

JOB |

Energies

Energy Value Units
SCF Done: -1466.14872220 Eh
Zero-point correction 0.351352 Eh
Thermal correction to Energy 0.378565 Eh
Thermal correction to Enthalpy 0.379509 Eh
Thermal correction to Gibbs Free Energy 0.288828 Eh
Sum of electronic and zero-point Energies -1465.797370 Eh
Sum of electronic and thermal Energies -1465.770157 Eh
Sum of electronic and thermal Enthalpies -1465.769213 Eh
Sum of electronic and thermal Free Energies -1465.859895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3636 -0.1086 -2.4741 6.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7621 -182.2622 -177.5667 21.3639 -16.6106 -3.9082

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