GENERAL INFO

Title: 000225607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28O2
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: -1080.33412927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7837 -1.9754 -0.7257 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5976 -140.6639 -164.9833 -5.4808 -6.0999 -5.0516

JOB |

Energies

Energy Value Units
SCF Done: -1080.33410841 Eh
Zero-point correction 0.451591 Eh
Thermal correction to Energy 0.478175 Eh
Thermal correction to Enthalpy 0.479120 Eh
Thermal correction to Gibbs Free Energy 0.390260 Eh
Sum of electronic and zero-point Energies -1079.882518 Eh
Sum of electronic and thermal Energies -1079.855933 Eh
Sum of electronic and thermal Enthalpies -1079.854989 Eh
Sum of electronic and thermal Free Energies -1079.943848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 0.0102 -0.6108 2.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9163 -150.0910 -165.9069 1.5692 3.8332 -6.3580

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