GENERAL INFO

Title: 000241066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O3
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: -1154.33406162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7572 0.7073 -0.8767 2.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5410 -152.7683 -153.0197 -10.5887 5.1876 -8.8818

JOB |

Energies

Energy Value Units
SCF Done: -1154.33404622 Eh
Zero-point correction 0.433148 Eh
Thermal correction to Energy 0.460301 Eh
Thermal correction to Enthalpy 0.461245 Eh
Thermal correction to Gibbs Free Energy 0.372816 Eh
Sum of electronic and zero-point Energies -1153.900899 Eh
Sum of electronic and thermal Energies -1153.873745 Eh
Sum of electronic and thermal Enthalpies -1153.872801 Eh
Sum of electronic and thermal Free Energies -1153.961231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6160 1.4189 -0.0856 2.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7936 -142.2800 -161.1380 12.7133 -4.9894 -3.8949

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