GENERAL INFO

Title: 000128687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67640
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: -1157.79441697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9076 -1.6191 -1.3220 6.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3351 -161.8508 -163.1408 -46.8100 15.1287 10.8296

JOB |

Energies

Energy Value Units
SCF Done: -1157.79443738 Eh
Zero-point correction 0.503930 Eh
Thermal correction to Energy 0.530955 Eh
Thermal correction to Enthalpy 0.531899 Eh
Thermal correction to Gibbs Free Energy 0.445391 Eh
Sum of electronic and zero-point Energies -1157.290507 Eh
Sum of electronic and thermal Energies -1157.263483 Eh
Sum of electronic and thermal Enthalpies -1157.262538 Eh
Sum of electronic and thermal Free Energies -1157.349046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9448 1.5270 1.2630 6.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6253 -163.3900 -163.0251 46.9145 -15.2244 10.5471

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