GENERAL INFO

Title: 000183745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 O 1
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: -1008.78666754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8186 -0.9884 -0.6697 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4229 -151.0149 -151.6363 -2.2531 0.1602 1.4745

JOB |

Energies

Energy Value Units
SCF Done: -1008.78666745 Eh
Zero-point correction 0.514600 Eh
Thermal correction to Energy 0.541787 Eh
Thermal correction to Enthalpy 0.542731 Eh
Thermal correction to Gibbs Free Energy 0.453574 Eh
Sum of electronic and zero-point Energies -1008.272067 Eh
Sum of electronic and thermal Energies -1008.244881 Eh
Sum of electronic and thermal Enthalpies -1008.243937 Eh
Sum of electronic and thermal Free Energies -1008.333093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -1.0104 0.6586 1.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2664 -150.9606 -151.7093 1.9414 0.2120 -1.4651

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