GENERAL INFO

Title: 000152976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1004.68585164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6959 0.3468 1.2782 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4092 -148.2934 -136.4340 -8.3930 -5.2149 1.6308

JOB |

Energies

Energy Value Units
SCF Done: -1004.68586474 Eh
Zero-point correction 0.467798 Eh
Thermal correction to Energy 0.495847 Eh
Thermal correction to Enthalpy 0.496791 Eh
Thermal correction to Gibbs Free Energy 0.402479 Eh
Sum of electronic and zero-point Energies -1004.218067 Eh
Sum of electronic and thermal Energies -1004.190018 Eh
Sum of electronic and thermal Enthalpies -1004.189074 Eh
Sum of electronic and thermal Free Energies -1004.283385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 0.3553 -1.2730 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2580 -148.4691 -136.4263 8.2151 -5.0938 -1.6716

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