GENERAL INFO

Title: 000182893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 3
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: -1155.45424967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9684 0.6881 -0.2092 2.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9472 -150.7191 -155.4192 -1.2617 3.2171 4.7225

JOB |

Energies

Energy Value Units
SCF Done: -1155.45432263 Eh
Zero-point correction 0.454590 Eh
Thermal correction to Energy 0.481490 Eh
Thermal correction to Enthalpy 0.482435 Eh
Thermal correction to Gibbs Free Energy 0.393007 Eh
Sum of electronic and zero-point Energies -1154.999732 Eh
Sum of electronic and thermal Energies -1154.972832 Eh
Sum of electronic and thermal Enthalpies -1154.971888 Eh
Sum of electronic and thermal Free Energies -1155.061315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9702 -0.5683 0.4311 2.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6140 -148.7549 -157.7103 0.5687 -3.5470 2.9718

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