GENERAL INFO

Title: 000261701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H32O2
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: -1120.73342420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6533 0.6209 0.3338 3.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0107 -155.7660 -168.0668 3.4831 2.5010 -2.8638

JOB |

Energies

Energy Value Units
SCF Done: -1120.73340085 Eh
Zero-point correction 0.508044 Eh
Thermal correction to Energy 0.533710 Eh
Thermal correction to Enthalpy 0.534654 Eh
Thermal correction to Gibbs Free Energy 0.450964 Eh
Sum of electronic and zero-point Energies -1120.225357 Eh
Sum of electronic and thermal Energies -1120.199691 Eh
Sum of electronic and thermal Enthalpies -1120.198747 Eh
Sum of electronic and thermal Free Energies -1120.282437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6738 -0.4768 0.3404 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1415 -156.0924 -167.9956 2.4691 -2.3673 3.0870

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