GENERAL INFO

Title: 000290153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182810
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: -1228.18914548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9322 4.3543 1.2708 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1061 -157.5392 -157.8835 13.4436 -16.8041 8.5291

JOB |

Energies

Energy Value Units
SCF Done: -1228.18914965 Eh
Zero-point correction 0.416320 Eh
Thermal correction to Energy 0.443130 Eh
Thermal correction to Enthalpy 0.444074 Eh
Thermal correction to Gibbs Free Energy 0.357998 Eh
Sum of electronic and zero-point Energies -1227.772830 Eh
Sum of electronic and thermal Energies -1227.746020 Eh
Sum of electronic and thermal Enthalpies -1227.745076 Eh
Sum of electronic and thermal Free Energies -1227.831152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 4.4392 -1.2557 4.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7911 -159.4850 -157.5377 -11.4263 -15.9739 -10.3167

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