GENERAL INFO

Title: 000285104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O
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: -736.419813635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8853 -3.0343 -0.0204 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0089 -110.9265 -113.3729 0.5772 -0.1134 0.0900

JOB |

Energies

Energy Value Units
SCF Done: -736.419814460 Eh
Zero-point correction 0.362206 Eh
Thermal correction to Energy 0.381897 Eh
Thermal correction to Enthalpy 0.382842 Eh
Thermal correction to Gibbs Free Energy 0.310943 Eh
Sum of electronic and zero-point Energies -736.057608 Eh
Sum of electronic and thermal Energies -736.037917 Eh
Sum of electronic and thermal Enthalpies -736.036973 Eh
Sum of electronic and thermal Free Energies -736.108872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8901 -3.0297 0.0063 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2798 -111.1981 -113.3740 -0.1597 0.0616 -0.0042

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