GENERAL INFO

Title: 000078540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53071
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: -775.692010393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9968 0.2162 0.2289 2.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7639 -113.9592 -118.2689 -2.5484 -1.4879 2.2343

JOB |

Energies

Energy Value Units
SCF Done: -775.691923490 Eh
Zero-point correction 0.397847 Eh
Thermal correction to Energy 0.414856 Eh
Thermal correction to Enthalpy 0.415800 Eh
Thermal correction to Gibbs Free Energy 0.353738 Eh
Sum of electronic and zero-point Energies -775.294076 Eh
Sum of electronic and thermal Energies -775.277068 Eh
Sum of electronic and thermal Enthalpies -775.276124 Eh
Sum of electronic and thermal Free Energies -775.338185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9985 -0.2410 0.1844 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7683 -113.6019 -118.6552 -2.6288 1.1267 -1.7835

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