GENERAL INFO

Title: 000063057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 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: -1151.89256214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 1.7750 -1.8782 2.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7109 -153.4256 -154.5767 12.9609 -9.1577 4.8750

JOB |

Energies

Energy Value Units
SCF Done: -1151.89254416 Eh
Zero-point correction 0.390443 Eh
Thermal correction to Energy 0.415115 Eh
Thermal correction to Enthalpy 0.416059 Eh
Thermal correction to Gibbs Free Energy 0.332863 Eh
Sum of electronic and zero-point Energies -1151.502101 Eh
Sum of electronic and thermal Energies -1151.477429 Eh
Sum of electronic and thermal Enthalpies -1151.476485 Eh
Sum of electronic and thermal Free Energies -1151.559681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 1.7877 -1.8664 2.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2919 -154.0947 -154.0895 12.3911 -8.9578 4.7735

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