GENERAL INFO

Title: 000130326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1154.32662316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4679 -4.4189 -0.0899 5.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4909 -158.7132 -164.7717 5.6065 0.3790 0.6254

JOB |

Energies

Energy Value Units
SCF Done: -1154.32661249 Eh
Zero-point correction 0.434965 Eh
Thermal correction to Energy 0.459967 Eh
Thermal correction to Enthalpy 0.460911 Eh
Thermal correction to Gibbs Free Energy 0.379915 Eh
Sum of electronic and zero-point Energies -1153.891647 Eh
Sum of electronic and thermal Energies -1153.866646 Eh
Sum of electronic and thermal Enthalpies -1153.865701 Eh
Sum of electronic and thermal Free Energies -1153.946697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4905 4.3901 -0.3236 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0828 -159.3656 -164.8359 -6.2509 0.5506 -0.0576

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