GENERAL INFO

Title: 000102167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82240
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: -1045.88156371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6313 -0.2674 0.1885 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7005 -144.0790 -153.8822 2.9802 25.1869 1.8239

JOB |

Energies

Energy Value Units
SCF Done: -1045.88156203 Eh
Zero-point correction 0.516981 Eh
Thermal correction to Energy 0.542228 Eh
Thermal correction to Enthalpy 0.543173 Eh
Thermal correction to Gibbs Free Energy 0.463538 Eh
Sum of electronic and zero-point Energies -1045.364581 Eh
Sum of electronic and thermal Energies -1045.339334 Eh
Sum of electronic and thermal Enthalpies -1045.338389 Eh
Sum of electronic and thermal Free Energies -1045.418024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6306 -0.2562 0.2117 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5154 -144.1407 -154.3492 3.0884 25.8233 1.7584

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