GENERAL INFO

Title: 000183498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1157.88811856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 1.6840 -0.9974 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9253 -159.7573 -161.3449 2.2221 3.6855 -0.7688

JOB |

Energies

Energy Value Units
SCF Done: -1157.88806384 Eh
Zero-point correction 0.500467 Eh
Thermal correction to Energy 0.528429 Eh
Thermal correction to Enthalpy 0.529374 Eh
Thermal correction to Gibbs Free Energy 0.438179 Eh
Sum of electronic and zero-point Energies -1157.387597 Eh
Sum of electronic and thermal Energies -1157.359634 Eh
Sum of electronic and thermal Enthalpies -1157.358690 Eh
Sum of electronic and thermal Free Energies -1157.449885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 1.8195 0.6858 1.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8290 -158.8001 -160.3999 -0.9649 3.7636 -0.8378

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