GENERAL INFO

Title: 000094436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 4
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: -1233.02180570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 1.1522 0.0695 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3269 -156.6915 -168.8955 -13.4661 -28.8750 -1.8711

JOB |

Energies

Energy Value Units
SCF Done: -1233.02177496 Eh
Zero-point correction 0.506892 Eh
Thermal correction to Energy 0.534786 Eh
Thermal correction to Enthalpy 0.535730 Eh
Thermal correction to Gibbs Free Energy 0.449522 Eh
Sum of electronic and zero-point Energies -1232.514883 Eh
Sum of electronic and thermal Energies -1232.486989 Eh
Sum of electronic and thermal Enthalpies -1232.486045 Eh
Sum of electronic and thermal Free Energies -1232.572253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 -1.1378 -0.0668 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2021 -157.9135 -167.1002 -18.1224 25.3211 3.3670

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