GENERAL INFO

Title: 000194889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118846
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: -1195.86454541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5664 1.0471 -2.1398 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9492 -157.3859 -170.5509 -18.2041 -7.2947 4.5811

JOB |

Energies

Energy Value Units
SCF Done: -1195.86453569 Eh
Zero-point correction 0.510926 Eh
Thermal correction to Energy 0.537316 Eh
Thermal correction to Enthalpy 0.538260 Eh
Thermal correction to Gibbs Free Energy 0.455133 Eh
Sum of electronic and zero-point Energies -1195.353610 Eh
Sum of electronic and thermal Energies -1195.327220 Eh
Sum of electronic and thermal Enthalpies -1195.326276 Eh
Sum of electronic and thermal Free Energies -1195.409403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6331 -1.1151 2.0865 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9044 -157.2309 -170.3803 17.9873 7.6753 4.5304

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