GENERAL INFO

Title: 000295939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O4
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: -1001.07739553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -0.0496 -3.5586 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2147 -131.6729 -150.1674 -1.1202 0.1565 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -1001.07732545 Eh
Zero-point correction 0.405487 Eh
Thermal correction to Energy 0.428403 Eh
Thermal correction to Enthalpy 0.429348 Eh
Thermal correction to Gibbs Free Energy 0.350101 Eh
Sum of electronic and zero-point Energies -1000.671838 Eh
Sum of electronic and thermal Energies -1000.648922 Eh
Sum of electronic and thermal Enthalpies -1000.647978 Eh
Sum of electronic and thermal Free Energies -1000.727224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -3.5592 0.0055 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5939 -148.9096 -129.2890 -0.0168 7.0000 0.0192

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