GENERAL INFO

Title: 000081382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 O 3
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: -1264.89034038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 0.8134 -0.4302 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5945 -161.9281 -169.9508 -9.3910 8.3695 -10.2169

JOB |

Energies

Energy Value Units
SCF Done: -1264.89032049 Eh
Zero-point correction 0.387584 Eh
Thermal correction to Energy 0.412043 Eh
Thermal correction to Enthalpy 0.412988 Eh
Thermal correction to Gibbs Free Energy 0.333734 Eh
Sum of electronic and zero-point Energies -1264.502737 Eh
Sum of electronic and thermal Energies -1264.478277 Eh
Sum of electronic and thermal Enthalpies -1264.477333 Eh
Sum of electronic and thermal Free Energies -1264.556587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 0.8211 0.3561 1.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5936 -161.1339 -171.7080 9.7487 7.5123 9.0682

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