GENERAL INFO

Title: 000011683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7021
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: -1233.03324170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7584 0.5531 0.6461 1.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0342 -155.2854 -166.6383 -4.1059 -28.3112 1.4321

JOB |

Energies

Energy Value Units
SCF Done: -1233.03337312 Eh
Zero-point correction 0.506881 Eh
Thermal correction to Energy 0.533958 Eh
Thermal correction to Enthalpy 0.534902 Eh
Thermal correction to Gibbs Free Energy 0.451755 Eh
Sum of electronic and zero-point Energies -1232.526492 Eh
Sum of electronic and thermal Energies -1232.499415 Eh
Sum of electronic and thermal Enthalpies -1232.498471 Eh
Sum of electronic and thermal Free Energies -1232.581618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7623 -0.4177 0.7317 1.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6784 -155.9866 -165.4978 -1.9066 27.9744 -2.2738

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