GENERAL INFO

Title: 000280763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O4
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: -1228.23711570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1940 1.6095 -0.0791 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8612 -144.4283 -167.8462 -0.0651 -13.7538 1.2058

JOB |

Energies

Energy Value Units
SCF Done: -1228.23711632 Eh
Zero-point correction 0.414301 Eh
Thermal correction to Energy 0.439912 Eh
Thermal correction to Enthalpy 0.440856 Eh
Thermal correction to Gibbs Free Energy 0.355444 Eh
Sum of electronic and zero-point Energies -1227.822816 Eh
Sum of electronic and thermal Energies -1227.797204 Eh
Sum of electronic and thermal Enthalpies -1227.796260 Eh
Sum of electronic and thermal Free Energies -1227.881672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1407 -1.6070 0.1787 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3602 -144.4356 -165.3660 1.1366 14.5801 -0.2844

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