GENERAL INFO

Title: 000117076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93354
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: -1195.92314157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 7.4212 -0.6723 7.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8506 -173.0532 -174.0994 -6.9239 -1.2188 0.3299

JOB |

Energies

Energy Value Units
SCF Done: -1195.92308085 Eh
Zero-point correction 0.506387 Eh
Thermal correction to Energy 0.535606 Eh
Thermal correction to Enthalpy 0.536550 Eh
Thermal correction to Gibbs Free Energy 0.440799 Eh
Sum of electronic and zero-point Energies -1195.416693 Eh
Sum of electronic and thermal Energies -1195.387475 Eh
Sum of electronic and thermal Enthalpies -1195.386531 Eh
Sum of electronic and thermal Free Energies -1195.482282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4162 7.4863 -0.0246 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6154 -176.4202 -174.1039 -6.3202 0.1409 -0.2039

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