GENERAL INFO

Title: 000078848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -1008.15067764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 0.5207 0.9544 1.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5827 -128.5128 -138.8788 -0.6523 2.6884 -2.3262

JOB |

Energies

Energy Value Units
SCF Done: -1008.15060281 Eh
Zero-point correction 0.528660 Eh
Thermal correction to Energy 0.558241 Eh
Thermal correction to Enthalpy 0.559185 Eh
Thermal correction to Gibbs Free Energy 0.469912 Eh
Sum of electronic and zero-point Energies -1007.621943 Eh
Sum of electronic and thermal Energies -1007.592362 Eh
Sum of electronic and thermal Enthalpies -1007.591418 Eh
Sum of electronic and thermal Free Energies -1007.680691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 0.4327 -0.9684 1.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6937 -128.4040 -138.8571 1.3347 2.8580 1.4971

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