GENERAL INFO

Title: 000249301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153431
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: -966.657203972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 -0.0145 -2.1698 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5038 -109.2655 -138.5612 -1.8985 -0.2245 0.1269

JOB |

Energies

Energy Value Units
SCF Done: -966.657278981 Eh
Zero-point correction 0.462598 Eh
Thermal correction to Energy 0.489093 Eh
Thermal correction to Enthalpy 0.490038 Eh
Thermal correction to Gibbs Free Energy 0.402211 Eh
Sum of electronic and zero-point Energies -966.194681 Eh
Sum of electronic and thermal Energies -966.168186 Eh
Sum of electronic and thermal Enthalpies -966.167241 Eh
Sum of electronic and thermal Free Energies -966.255068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 -0.0789 -2.1687 2.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4141 -111.3597 -139.0546 -6.7622 -0.0678 -0.5379

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