GENERAL INFO

Title: 000047167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -736.444160433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9493 -1.1575 -0.0424 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8955 -102.2900 -111.5993 -5.1585 -0.5230 -0.2225

JOB |

Energies

Energy Value Units
SCF Done: -736.444167053 Eh
Zero-point correction 0.362023 Eh
Thermal correction to Energy 0.381593 Eh
Thermal correction to Enthalpy 0.382537 Eh
Thermal correction to Gibbs Free Energy 0.316252 Eh
Sum of electronic and zero-point Energies -736.082144 Eh
Sum of electronic and thermal Energies -736.062574 Eh
Sum of electronic and thermal Enthalpies -736.061630 Eh
Sum of electronic and thermal Free Energies -736.127915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9538 -1.1397 -0.0811 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4534 -102.2683 -111.5879 5.1729 0.1234 0.0523

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