GENERAL INFO

Title: 000113579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1118.64652451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7401 -0.9990 0.3531 2.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1908 -154.5564 -161.5979 -7.0202 -3.1870 0.3104

JOB |

Energies

Energy Value Units
SCF Done: -1118.64652181 Eh
Zero-point correction 0.473019 Eh
Thermal correction to Energy 0.500753 Eh
Thermal correction to Enthalpy 0.501698 Eh
Thermal correction to Gibbs Free Energy 0.409651 Eh
Sum of electronic and zero-point Energies -1118.173503 Eh
Sum of electronic and thermal Energies -1118.145768 Eh
Sum of electronic and thermal Enthalpies -1118.144824 Eh
Sum of electronic and thermal Free Energies -1118.236871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7695 -0.9430 0.2678 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7492 -154.2460 -161.6774 -8.0552 -2.6530 0.7616

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