GENERAL INFO

Title: 000264474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O
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: -1002.82986391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1557 -0.2515 3.0807 3.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4136 -141.2889 -148.8321 -1.5767 0.2791 4.5528

JOB |

Energies

Energy Value Units
SCF Done: -1002.82982477 Eh
Zero-point correction 0.403426 Eh
Thermal correction to Energy 0.427376 Eh
Thermal correction to Enthalpy 0.428320 Eh
Thermal correction to Gibbs Free Energy 0.348219 Eh
Sum of electronic and zero-point Energies -1002.426399 Eh
Sum of electronic and thermal Energies -1002.402449 Eh
Sum of electronic and thermal Enthalpies -1002.401505 Eh
Sum of electronic and thermal Free Energies -1002.481606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 0.6870 3.0133 3.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3927 -139.4059 -150.9087 -1.3809 0.8669 1.4602

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