GENERAL INFO

Title: 000250149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.887105298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6335 0.4683 -0.7972 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4235 -120.7538 -121.5938 -2.8920 8.0708 -5.9094

JOB |

Energies

Energy Value Units
SCF Done: -887.887118189 Eh
Zero-point correction 0.395984 Eh
Thermal correction to Energy 0.417471 Eh
Thermal correction to Enthalpy 0.418415 Eh
Thermal correction to Gibbs Free Energy 0.343688 Eh
Sum of electronic and zero-point Energies -887.491134 Eh
Sum of electronic and thermal Energies -887.469647 Eh
Sum of electronic and thermal Enthalpies -887.468703 Eh
Sum of electronic and thermal Free Energies -887.543430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6407 -0.4823 -0.7738 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9092 -120.6775 -121.4588 -2.9402 -8.3197 5.9031

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