GENERAL INFO

Title: 000129597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67173
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: -1119.81745996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 0.1136 -0.1742 0.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1371 -143.2790 -156.3594 -2.5225 -5.5483 7.6260

JOB |

Energies

Energy Value Units
SCF Done: -1119.81737128 Eh
Zero-point correction 0.496238 Eh
Thermal correction to Energy 0.522933 Eh
Thermal correction to Enthalpy 0.523877 Eh
Thermal correction to Gibbs Free Energy 0.440275 Eh
Sum of electronic and zero-point Energies -1119.321134 Eh
Sum of electronic and thermal Energies -1119.294438 Eh
Sum of electronic and thermal Enthalpies -1119.293494 Eh
Sum of electronic and thermal Free Energies -1119.377096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 0.1191 0.1774 0.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2668 -142.4891 -156.9707 2.0968 -5.1781 -7.1593

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