GENERAL INFO

Title: 000250804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O3
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: -1121.04188983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7155 -0.7316 -1.7527 2.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5221 -154.0832 -159.6178 14.5316 -32.7413 2.4464

JOB |

Energies

Energy Value Units
SCF Done: -1121.04164054 Eh
Zero-point correction 0.525878 Eh
Thermal correction to Energy 0.549864 Eh
Thermal correction to Enthalpy 0.550808 Eh
Thermal correction to Gibbs Free Energy 0.473966 Eh
Sum of electronic and zero-point Energies -1120.515763 Eh
Sum of electronic and thermal Energies -1120.491777 Eh
Sum of electronic and thermal Enthalpies -1120.490833 Eh
Sum of electronic and thermal Free Energies -1120.567675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7009 0.5555 -1.8229 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7556 -154.7726 -159.6977 17.8613 31.6942 -3.2162

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