GENERAL INFO

Title: 000145238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 O 4
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: -1226.96871689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0748 -2.9942 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2387 -166.7653 -160.4615 4.2711 -0.0541 0.1795

JOB |

Energies

Energy Value Units
SCF Done: -1226.96870708 Eh
Zero-point correction 0.389392 Eh
Thermal correction to Energy 0.418120 Eh
Thermal correction to Enthalpy 0.419064 Eh
Thermal correction to Gibbs Free Energy 0.320737 Eh
Sum of electronic and zero-point Energies -1226.579315 Eh
Sum of electronic and thermal Energies -1226.550587 Eh
Sum of electronic and thermal Enthalpies -1226.549643 Eh
Sum of electronic and thermal Free Energies -1226.647970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.9951 0.0058 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1046 -160.4191 -166.9051 0.0083 2.9020 0.0367

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