GENERAL INFO

Title: 000076361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -1006.96119400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9172 1.1383 0.1103 1.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7104 -129.9501 -138.4998 -0.9148 0.9973 0.4001

JOB |

Energies

Energy Value Units
SCF Done: -1006.96118136 Eh
Zero-point correction 0.508899 Eh
Thermal correction to Energy 0.537163 Eh
Thermal correction to Enthalpy 0.538107 Eh
Thermal correction to Gibbs Free Energy 0.450466 Eh
Sum of electronic and zero-point Energies -1006.452282 Eh
Sum of electronic and thermal Energies -1006.424019 Eh
Sum of electronic and thermal Enthalpies -1006.423075 Eh
Sum of electronic and thermal Free Energies -1006.510716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 -1.2301 0.0979 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8242 -129.4955 -138.5718 -0.9687 -0.7007 -0.0849

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