GENERAL INFO

Title: 000228748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.594366545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6709 1.6450 -1.0697 2.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2862 -116.4340 -117.6066 3.4653 -4.6242 -0.2080

JOB |

Energies

Energy Value Units
SCF Done: -811.594183329 Eh
Zero-point correction 0.371363 Eh
Thermal correction to Energy 0.390468 Eh
Thermal correction to Enthalpy 0.391412 Eh
Thermal correction to Gibbs Free Energy 0.321964 Eh
Sum of electronic and zero-point Energies -811.222820 Eh
Sum of electronic and thermal Energies -811.203716 Eh
Sum of electronic and thermal Enthalpies -811.202771 Eh
Sum of electronic and thermal Free Energies -811.272219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 1.8503 -0.6316 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7292 -116.3136 -117.6060 5.0633 -3.9121 0.0560

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