GENERAL INFO

Title: 000254075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28O4
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: -1230.63426941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8575 -1.8060 -1.3156 3.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6412 -164.9386 -165.8133 -2.1142 16.3293 4.9849

JOB |

Energies

Energy Value Units
SCF Done: -1230.63428098 Eh
Zero-point correction 0.458938 Eh
Thermal correction to Energy 0.486909 Eh
Thermal correction to Enthalpy 0.487853 Eh
Thermal correction to Gibbs Free Energy 0.398619 Eh
Sum of electronic and zero-point Energies -1230.175343 Eh
Sum of electronic and thermal Energies -1230.147372 Eh
Sum of electronic and thermal Enthalpies -1230.146428 Eh
Sum of electronic and thermal Free Energies -1230.235662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9506 -1.6037 -1.3726 3.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7937 -164.2956 -165.0344 -3.7299 17.1781 4.0518

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