GENERAL INFO

Title: 000081684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: -1083.95864962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 0.4128 -1.5085 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0514 -160.4435 -157.9768 1.0841 -3.4295 -3.1119

JOB |

Energies

Energy Value Units
SCF Done: -1083.95868049 Eh
Zero-point correction 0.520034 Eh
Thermal correction to Energy 0.548505 Eh
Thermal correction to Enthalpy 0.549449 Eh
Thermal correction to Gibbs Free Energy 0.455111 Eh
Sum of electronic and zero-point Energies -1083.438646 Eh
Sum of electronic and thermal Energies -1083.410175 Eh
Sum of electronic and thermal Enthalpies -1083.409231 Eh
Sum of electronic and thermal Free Energies -1083.503569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1288 1.5594 0.1235 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1653 -156.1903 -162.1430 -4.3665 -0.1422 -1.5937

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