GENERAL INFO

Title: 000282099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H20O3
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: -1379.04365424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 0.7175 0.3562 0.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2628 -203.1507 -178.0456 -5.5249 -11.1629 -16.3177

JOB |

Energies

Energy Value Units
SCF Done: -1379.04359558 Eh
Zero-point correction 0.405938 Eh
Thermal correction to Energy 0.432001 Eh
Thermal correction to Enthalpy 0.432945 Eh
Thermal correction to Gibbs Free Energy 0.346835 Eh
Sum of electronic and zero-point Energies -1378.637657 Eh
Sum of electronic and thermal Energies -1378.611595 Eh
Sum of electronic and thermal Enthalpies -1378.610651 Eh
Sum of electronic and thermal Free Energies -1378.696761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 -0.8224 0.0083 0.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2061 -212.8747 -171.3165 0.3630 5.7617 -0.4242

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