GENERAL INFO

Title: 000038346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1195.85850705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7679 -0.9760 -0.1487 1.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7777 -157.4861 -168.3396 -19.4085 -0.2575 -2.9133

JOB |

Energies

Energy Value Units
SCF Done: -1195.85849619 Eh
Zero-point correction 0.510396 Eh
Thermal correction to Energy 0.536213 Eh
Thermal correction to Enthalpy 0.537157 Eh
Thermal correction to Gibbs Free Energy 0.455070 Eh
Sum of electronic and zero-point Energies -1195.348101 Eh
Sum of electronic and thermal Energies -1195.322284 Eh
Sum of electronic and thermal Enthalpies -1195.321339 Eh
Sum of electronic and thermal Free Energies -1195.403426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7643 0.9839 0.1158 1.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8193 -157.9267 -167.9348 19.3554 -1.1672 -3.8352

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