GENERAL INFO

Title: 000158120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.848570390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 0.8155 -1.6337 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3726 -119.4626 -131.1606 -1.9128 -1.4878 3.8273

JOB |

Energies

Energy Value Units
SCF Done: -888.848512010 Eh
Zero-point correction 0.398371 Eh
Thermal correction to Energy 0.421244 Eh
Thermal correction to Enthalpy 0.422188 Eh
Thermal correction to Gibbs Free Energy 0.343601 Eh
Sum of electronic and zero-point Energies -888.450141 Eh
Sum of electronic and thermal Energies -888.427268 Eh
Sum of electronic and thermal Enthalpies -888.426324 Eh
Sum of electronic and thermal Free Energies -888.504911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3751 0.3326 1.7918 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5164 -118.2619 -132.2856 2.5828 -1.0507 -0.4954

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