GENERAL INFO

Title: 000156274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95679
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: -1116.20386473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 1.2763 -0.1717 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1267 -146.8271 -152.0673 -1.1032 -7.5258 4.8316

JOB |

Energies

Energy Value Units
SCF Done: -1116.20382245 Eh
Zero-point correction 0.426015 Eh
Thermal correction to Energy 0.452546 Eh
Thermal correction to Enthalpy 0.453491 Eh
Thermal correction to Gibbs Free Energy 0.364156 Eh
Sum of electronic and zero-point Energies -1115.777807 Eh
Sum of electronic and thermal Energies -1115.751276 Eh
Sum of electronic and thermal Enthalpies -1115.750332 Eh
Sum of electronic and thermal Free Energies -1115.839666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1711 1.0945 0.6321 1.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2108 -144.3415 -155.3209 4.5086 -5.4898 -1.2653

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