GENERAL INFO

Title: 000179143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110388
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: -1150.69289179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7152 -0.6944 -1.1975 2.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6041 -145.1301 -154.7468 -1.6634 -2.0349 4.6683

JOB |

Energies

Energy Value Units
SCF Done: -1150.69282300 Eh
Zero-point correction 0.370702 Eh
Thermal correction to Energy 0.392981 Eh
Thermal correction to Enthalpy 0.393926 Eh
Thermal correction to Gibbs Free Energy 0.315401 Eh
Sum of electronic and zero-point Energies -1150.322121 Eh
Sum of electronic and thermal Energies -1150.299842 Eh
Sum of electronic and thermal Enthalpies -1150.298897 Eh
Sum of electronic and thermal Free Energies -1150.377422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8662 -0.8400 0.8195 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2991 -143.2524 -155.9333 1.9240 -2.7624 -2.2592

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