GENERAL INFO

Title: 000281044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O2
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: -1117.23476397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6804 1.6889 0.6805 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0713 -153.0937 -160.2731 0.0100 -6.8523 -2.1215

JOB |

Energies

Energy Value Units
SCF Done: -1117.23473917 Eh
Zero-point correction 0.435881 Eh
Thermal correction to Energy 0.461272 Eh
Thermal correction to Enthalpy 0.462216 Eh
Thermal correction to Gibbs Free Energy 0.377527 Eh
Sum of electronic and zero-point Energies -1116.798858 Eh
Sum of electronic and thermal Energies -1116.773468 Eh
Sum of electronic and thermal Enthalpies -1116.772523 Eh
Sum of electronic and thermal Free Energies -1116.857212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 1.4771 1.0845 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9017 -152.5069 -161.0444 1.3430 -6.2369 0.1714

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