GENERAL INFO

Title: 000241946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O2
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: -1079.13784794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 0.3612 -0.2724 0.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2972 -141.0776 -151.5609 7.3885 3.5693 -0.0580

JOB |

Energies

Energy Value Units
SCF Done: -1079.13784979 Eh
Zero-point correction 0.429697 Eh
Thermal correction to Energy 0.453476 Eh
Thermal correction to Enthalpy 0.454420 Eh
Thermal correction to Gibbs Free Energy 0.377087 Eh
Sum of electronic and zero-point Energies -1078.708153 Eh
Sum of electronic and thermal Energies -1078.684374 Eh
Sum of electronic and thermal Enthalpies -1078.683429 Eh
Sum of electronic and thermal Free Energies -1078.760763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4010 -0.3123 0.3376 0.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3302 -141.3171 -151.1149 -7.8418 -2.6731 -1.5512

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