GENERAL INFO

Title: 000282557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20O3
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: -1264.86627865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4000 -1.9152 1.5395 2.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1298 -192.0876 -164.7151 3.0067 9.1803 11.0727

JOB |

Energies

Energy Value Units
SCF Done: -1264.86628269 Eh
Zero-point correction 0.386514 Eh
Thermal correction to Energy 0.411727 Eh
Thermal correction to Enthalpy 0.412671 Eh
Thermal correction to Gibbs Free Energy 0.328286 Eh
Sum of electronic and zero-point Energies -1264.479768 Eh
Sum of electronic and thermal Energies -1264.454556 Eh
Sum of electronic and thermal Enthalpies -1264.453612 Eh
Sum of electronic and thermal Free Energies -1264.537997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6910 -1.9952 1.3190 2.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5139 -192.6396 -164.3575 7.6714 6.2044 8.5681

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