GENERAL INFO

Title: 000100496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81506
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: -812.780973983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4525 1.3972 0.9905 2.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8630 -110.0386 -118.9792 -14.5541 -2.7163 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -812.780989604 Eh
Zero-point correction 0.391177 Eh
Thermal correction to Energy 0.412578 Eh
Thermal correction to Enthalpy 0.413522 Eh
Thermal correction to Gibbs Free Energy 0.336374 Eh
Sum of electronic and zero-point Energies -812.389813 Eh
Sum of electronic and thermal Energies -812.368412 Eh
Sum of electronic and thermal Enthalpies -812.367468 Eh
Sum of electronic and thermal Free Energies -812.444615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4627 1.4140 0.9508 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9704 -109.6925 -118.9854 -14.9099 -2.5719 -0.2206

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