GENERAL INFO

Title: 000289698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18O4
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: -1376.79879162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 1.7740 0.2029 2.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0660 -175.2209 -164.8247 3.6977 -17.1375 5.1681

JOB |

Energies

Energy Value Units
SCF Done: -1376.79870843 Eh
Zero-point correction 0.372753 Eh
Thermal correction to Energy 0.399013 Eh
Thermal correction to Enthalpy 0.399957 Eh
Thermal correction to Gibbs Free Energy 0.309960 Eh
Sum of electronic and zero-point Energies -1376.425955 Eh
Sum of electronic and thermal Energies -1376.399695 Eh
Sum of electronic and thermal Enthalpies -1376.398751 Eh
Sum of electronic and thermal Free Energies -1376.488749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1074 0.9725 -1.6235 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0507 -164.0611 -176.1083 -12.6068 -12.7575 0.5135

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