GENERAL INFO

Title: 000039928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1116.20096105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7177 -0.5591 0.6916 1.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7189 -139.2117 -151.4457 2.2442 3.8322 -8.7647

JOB |

Energies

Energy Value Units
SCF Done: -1116.20097059 Eh
Zero-point correction 0.426086 Eh
Thermal correction to Energy 0.452499 Eh
Thermal correction to Enthalpy 0.453444 Eh
Thermal correction to Gibbs Free Energy 0.364996 Eh
Sum of electronic and zero-point Energies -1115.774885 Eh
Sum of electronic and thermal Energies -1115.748471 Eh
Sum of electronic and thermal Enthalpies -1115.747527 Eh
Sum of electronic and thermal Free Energies -1115.835974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8622 0.3857 -0.6434 1.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9604 -137.0096 -153.5378 4.9033 -6.0664 -2.3795

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