GENERAL INFO

Title: 000285446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O3
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: -1151.91649027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9723 1.1207 -4.3322 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1157 -137.2566 -161.0625 5.6626 -1.5451 -3.4915

JOB |

Energies

Energy Value Units
SCF Done: -1151.91642755 Eh
Zero-point correction 0.391115 Eh
Thermal correction to Energy 0.415367 Eh
Thermal correction to Enthalpy 0.416311 Eh
Thermal correction to Gibbs Free Energy 0.334567 Eh
Sum of electronic and zero-point Energies -1151.525313 Eh
Sum of electronic and thermal Energies -1151.501060 Eh
Sum of electronic and thermal Enthalpies -1151.500116 Eh
Sum of electronic and thermal Free Energies -1151.581860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2020 0.7951 -4.3472 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0846 -141.2392 -160.8966 6.6403 -2.8663 -3.0610

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