GENERAL INFO

Title: 000090942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 4
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: -963.029509614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4298 1.5442 -2.9672 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6260 -119.5667 -129.9777 10.5130 -1.0121 9.8023

JOB |

Energies

Energy Value Units
SCF Done: -963.029480332 Eh
Zero-point correction 0.396505 Eh
Thermal correction to Energy 0.420840 Eh
Thermal correction to Enthalpy 0.421784 Eh
Thermal correction to Gibbs Free Energy 0.337785 Eh
Sum of electronic and zero-point Energies -962.632975 Eh
Sum of electronic and thermal Energies -962.608640 Eh
Sum of electronic and thermal Enthalpies -962.607696 Eh
Sum of electronic and thermal Free Energies -962.691695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4281 2.0184 2.6681 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1675 -120.1871 -130.1024 -4.4089 9.3481 -9.9544

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