GENERAL INFO

Title: 000094336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 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: -1045.82827158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3222 -0.1249 -0.9422 3.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4060 -142.4736 -156.1890 -2.1849 -13.5221 -2.2766

JOB |

Energies

Energy Value Units
SCF Done: -1045.82815757 Eh
Zero-point correction 0.508144 Eh
Thermal correction to Energy 0.536970 Eh
Thermal correction to Enthalpy 0.537914 Eh
Thermal correction to Gibbs Free Energy 0.444215 Eh
Sum of electronic and zero-point Energies -1045.320014 Eh
Sum of electronic and thermal Energies -1045.291188 Eh
Sum of electronic and thermal Enthalpies -1045.290244 Eh
Sum of electronic and thermal Free Energies -1045.383943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3221 -0.0237 0.9575 3.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0460 -142.1467 -156.6437 0.7514 -13.7654 0.7821

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