GENERAL INFO

Title: 000112857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 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: -1389.72087040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5938 -6.9043 1.0427 7.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4302 -167.0523 -176.9758 -35.0869 8.6926 14.0971

JOB |

Energies

Energy Value Units
SCF Done: -1389.72081972 Eh
Zero-point correction 0.324452 Eh
Thermal correction to Energy 0.349355 Eh
Thermal correction to Enthalpy 0.350299 Eh
Thermal correction to Gibbs Free Energy 0.263966 Eh
Sum of electronic and zero-point Energies -1389.396368 Eh
Sum of electronic and thermal Energies -1389.371465 Eh
Sum of electronic and thermal Enthalpies -1389.370521 Eh
Sum of electronic and thermal Free Energies -1389.456854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9955 -5.7293 -0.5652 7.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3101 -136.1351 -174.6873 3.3219 13.5741 -6.6011

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