GENERAL INFO

Title: 000006930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
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: -775.693958878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0668 1.0050 0.0961 4.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2075 -108.1073 -118.4406 3.4101 0.4803 -0.5766

JOB |

Energies

Energy Value Units
SCF Done: -775.693853287 Eh
Zero-point correction 0.391614 Eh
Thermal correction to Energy 0.412092 Eh
Thermal correction to Enthalpy 0.413036 Eh
Thermal correction to Gibbs Free Energy 0.343712 Eh
Sum of electronic and zero-point Energies -775.302239 Eh
Sum of electronic and thermal Energies -775.281761 Eh
Sum of electronic and thermal Enthalpies -775.280817 Eh
Sum of electronic and thermal Free Energies -775.350142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1160 0.7869 0.0831 4.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4354 -107.6685 -118.4173 1.9155 0.0574 0.4772

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