GENERAL INFO

Title: 000282474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24O2
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: -1230.16055234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 0.0943 0.3521 0.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4578 -171.5616 -162.0380 -4.2912 0.4582 5.1430

JOB |

Energies

Energy Value Units
SCF Done: -1230.16059940 Eh
Zero-point correction 0.435879 Eh
Thermal correction to Energy 0.460385 Eh
Thermal correction to Enthalpy 0.461330 Eh
Thermal correction to Gibbs Free Energy 0.377877 Eh
Sum of electronic and zero-point Energies -1229.724720 Eh
Sum of electronic and thermal Energies -1229.700214 Eh
Sum of electronic and thermal Enthalpies -1229.699270 Eh
Sum of electronic and thermal Free Energies -1229.782723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 0.0960 0.3523 0.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9076 -171.2967 -161.8436 -4.9589 0.6411 4.9072

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