GENERAL INFO

Title: 000109634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 2
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: -1082.75175482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 0.1335 -0.7462 1.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4295 -147.3390 -156.1734 -2.5145 10.4449 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -1082.75166465 Eh
Zero-point correction 0.499223 Eh
Thermal correction to Energy 0.524516 Eh
Thermal correction to Enthalpy 0.525460 Eh
Thermal correction to Gibbs Free Energy 0.437604 Eh
Sum of electronic and zero-point Energies -1082.252442 Eh
Sum of electronic and thermal Energies -1082.227149 Eh
Sum of electronic and thermal Enthalpies -1082.226205 Eh
Sum of electronic and thermal Free Energies -1082.314060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 -0.2442 -0.6902 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8384 -147.6302 -155.3555 -4.2082 -9.2861 -1.3336

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