GENERAL INFO

Title: 000297679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18O5
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: -1452.05143851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5738 2.0654 -8.8618 9.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0327 -161.0364 -199.5836 -4.1710 -2.2360 0.7368

JOB |

Energies

Energy Value Units
SCF Done: -1452.05143593 Eh
Zero-point correction 0.378207 Eh
Thermal correction to Energy 0.404905 Eh
Thermal correction to Enthalpy 0.405849 Eh
Thermal correction to Gibbs Free Energy 0.318209 Eh
Sum of electronic and zero-point Energies -1451.673229 Eh
Sum of electronic and thermal Energies -1451.646531 Eh
Sum of electronic and thermal Enthalpies -1451.645587 Eh
Sum of electronic and thermal Free Energies -1451.733227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8858 -1.7616 -8.1897 9.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1836 -159.4642 -197.8919 -2.1430 -3.3362 -0.8595

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