GENERAL INFO

Title: 000066782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 2
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: -1044.69838976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -2.9243 0.5207 3.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6647 -143.6205 -146.7831 -7.0663 -8.6364 -2.1410

JOB |

Energies

Energy Value Units
SCF Done: -1044.69838716 Eh
Zero-point correction 0.488093 Eh
Thermal correction to Energy 0.515830 Eh
Thermal correction to Enthalpy 0.516774 Eh
Thermal correction to Gibbs Free Energy 0.430071 Eh
Sum of electronic and zero-point Energies -1044.210294 Eh
Sum of electronic and thermal Energies -1044.182557 Eh
Sum of electronic and thermal Enthalpies -1044.181613 Eh
Sum of electronic and thermal Free Energies -1044.268316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3268 -2.5345 1.0894 3.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8934 -147.6967 -145.0135 -9.2170 -6.2212 -3.4511

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