GENERAL INFO

Title: 000100941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -812.734030207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9791 0.9402 -1.3279 2.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1414 -117.3456 -117.1005 -8.3602 4.8718 4.8323

JOB |

Energies

Energy Value Units
SCF Done: -812.733919444 Eh
Zero-point correction 0.392208 Eh
Thermal correction to Energy 0.411303 Eh
Thermal correction to Enthalpy 0.412247 Eh
Thermal correction to Gibbs Free Energy 0.344849 Eh
Sum of electronic and zero-point Energies -812.341711 Eh
Sum of electronic and thermal Energies -812.322616 Eh
Sum of electronic and thermal Enthalpies -812.321672 Eh
Sum of electronic and thermal Free Energies -812.389070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0096 0.9788 -1.2524 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5144 -117.5504 -116.5314 -8.5248 4.4389 4.6049

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