GENERAL INFO

Title: 000064676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 3
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: -892.697746268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9624 0.8328 -0.8660 4.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9768 -129.0672 -125.0996 7.8900 -9.0066 -1.4229

JOB |

Energies

Energy Value Units
SCF Done: -892.697796024 Eh
Zero-point correction 0.482085 Eh
Thermal correction to Energy 0.508661 Eh
Thermal correction to Enthalpy 0.509605 Eh
Thermal correction to Gibbs Free Energy 0.420229 Eh
Sum of electronic and zero-point Energies -892.215711 Eh
Sum of electronic and thermal Energies -892.189135 Eh
Sum of electronic and thermal Enthalpies -892.188191 Eh
Sum of electronic and thermal Free Energies -892.277567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9615 0.9302 0.7651 4.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6609 -129.0702 -125.1315 -9.2708 -7.7929 1.7202

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