GENERAL INFO

Title: 000179161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1150.68505114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0184 0.5125 -0.0798 1.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2114 -140.1175 -151.1188 -2.6215 -1.5197 0.3046

JOB |

Energies

Energy Value Units
SCF Done: -1150.68501931 Eh
Zero-point correction 0.370539 Eh
Thermal correction to Energy 0.392825 Eh
Thermal correction to Enthalpy 0.393769 Eh
Thermal correction to Gibbs Free Energy 0.314422 Eh
Sum of electronic and zero-point Energies -1150.314480 Eh
Sum of electronic and thermal Energies -1150.292195 Eh
Sum of electronic and thermal Enthalpies -1150.291250 Eh
Sum of electronic and thermal Free Energies -1150.370597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7370 -0.8732 0.0073 1.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2496 -139.3644 -150.8630 -0.8764 1.5235 0.9618

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