GENERAL INFO

Title: 000091696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58946
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: -775.691865349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1120 -0.7731 -0.2143 4.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1104 -108.7879 -117.3218 -3.2568 -1.6242 2.1315

JOB |

Energies

Energy Value Units
SCF Done: -775.691851956 Eh
Zero-point correction 0.390451 Eh
Thermal correction to Energy 0.411248 Eh
Thermal correction to Enthalpy 0.412192 Eh
Thermal correction to Gibbs Free Energy 0.342327 Eh
Sum of electronic and zero-point Energies -775.301401 Eh
Sum of electronic and thermal Energies -775.280604 Eh
Sum of electronic and thermal Enthalpies -775.279660 Eh
Sum of electronic and thermal Free Energies -775.349525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1377 0.6449 0.1348 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8465 -108.6248 -117.2791 2.6303 0.9946 2.2116

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