GENERAL INFO

Title: 000105393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 1 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: -1390.99775720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0011 1.3547 3.5756 6.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7139 -168.6410 -173.6132 25.6121 19.1217 8.9345

JOB |

Energies

Energy Value Units
SCF Done: -1390.99772757 Eh
Zero-point correction 0.346449 Eh
Thermal correction to Energy 0.372514 Eh
Thermal correction to Enthalpy 0.373458 Eh
Thermal correction to Gibbs Free Energy 0.286919 Eh
Sum of electronic and zero-point Energies -1390.651279 Eh
Sum of electronic and thermal Energies -1390.625214 Eh
Sum of electronic and thermal Enthalpies -1390.624269 Eh
Sum of electronic and thermal Free Energies -1390.710809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0825 -0.2416 3.7067 6.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5942 -176.7645 -168.8641 16.5191 26.6163 6.5167

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