GENERAL INFO

Title: 000169241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1001.13657293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 -2.2376 -1.8628 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3164 -126.2158 -134.4855 -14.5915 -13.6025 -3.5874

JOB |

Energies

Energy Value Units
SCF Done: -1001.13657125 Eh
Zero-point correction 0.403606 Eh
Thermal correction to Energy 0.428071 Eh
Thermal correction to Enthalpy 0.429015 Eh
Thermal correction to Gibbs Free Energy 0.344508 Eh
Sum of electronic and zero-point Energies -1000.732965 Eh
Sum of electronic and thermal Energies -1000.708501 Eh
Sum of electronic and thermal Enthalpies -1000.707556 Eh
Sum of electronic and thermal Free Energies -1000.792063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0194 -2.2245 -1.8683 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1500 -125.6302 -134.7266 -15.1501 -14.1790 -3.4603

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