GENERAL INFO

Title: 000134315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 19 N 3 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: -1691.88890344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7196 -5.7378 0.6411 9.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4613 -200.3571 -211.8564 21.4882 61.2723 22.3635

JOB |

Energies

Energy Value Units
SCF Done: -1691.88884623 Eh
Zero-point correction 0.409284 Eh
Thermal correction to Energy 0.438841 Eh
Thermal correction to Enthalpy 0.439786 Eh
Thermal correction to Gibbs Free Energy 0.347587 Eh
Sum of electronic and zero-point Energies -1691.479562 Eh
Sum of electronic and thermal Energies -1691.450005 Eh
Sum of electronic and thermal Enthalpies -1691.449061 Eh
Sum of electronic and thermal Free Energies -1691.541260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8016 5.0597 -2.5433 9.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4395 -186.3475 -223.9926 -41.2280 -51.4594 12.4975

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