GENERAL INFO

Title: 000115175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1042.73317920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0904 -4.4180 -0.1823 6.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1339 -148.5792 -141.2379 -30.0211 -1.2564 -0.4739

JOB |

Energies

Energy Value Units
SCF Done: -1042.73317444 Eh
Zero-point correction 0.476093 Eh
Thermal correction to Energy 0.503621 Eh
Thermal correction to Enthalpy 0.504565 Eh
Thermal correction to Gibbs Free Energy 0.412645 Eh
Sum of electronic and zero-point Energies -1042.257081 Eh
Sum of electronic and thermal Energies -1042.229553 Eh
Sum of electronic and thermal Enthalpies -1042.228609 Eh
Sum of electronic and thermal Free Energies -1042.320529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0917 4.4205 0.0170 6.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8688 -148.5116 -141.2119 31.4735 0.0125 0.0477

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