GENERAL INFO

Title: 000163332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1119.85823720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5349 -1.2987 1.6401 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9100 -155.3252 -159.3741 19.2072 1.1851 -5.1767

JOB |

Energies

Energy Value Units
SCF Done: -1119.85823692 Eh
Zero-point correction 0.500729 Eh
Thermal correction to Energy 0.526257 Eh
Thermal correction to Enthalpy 0.527201 Eh
Thermal correction to Gibbs Free Energy 0.443266 Eh
Sum of electronic and zero-point Energies -1119.357507 Eh
Sum of electronic and thermal Energies -1119.331980 Eh
Sum of electronic and thermal Enthalpies -1119.331036 Eh
Sum of electronic and thermal Free Energies -1119.414971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 1.4050 1.5366 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9871 -155.3214 -160.1053 19.3120 -2.2681 4.7260

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