GENERAL INFO

Title: 000220042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O4
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: -966.654102591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6432 -0.7723 1.9163 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6691 -115.2011 -133.7690 -11.1732 6.0476 1.4599

JOB |

Energies

Energy Value Units
SCF Done: -966.654082703 Eh
Zero-point correction 0.462641 Eh
Thermal correction to Energy 0.489774 Eh
Thermal correction to Enthalpy 0.490718 Eh
Thermal correction to Gibbs Free Energy 0.403083 Eh
Sum of electronic and zero-point Energies -966.191441 Eh
Sum of electronic and thermal Energies -966.164309 Eh
Sum of electronic and thermal Enthalpies -966.163365 Eh
Sum of electronic and thermal Free Energies -966.251000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6780 -0.7507 1.8946 2.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3910 -115.0461 -133.8261 -11.1358 6.4061 1.2576

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