GENERAL INFO

Title: 000251532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.640712647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1872 -0.2637 0.3532 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4160 -108.4609 -107.3001 0.2277 4.5869 -3.4508

JOB |

Energies

Energy Value Units
SCF Done: -774.640657198 Eh
Zero-point correction 0.378467 Eh
Thermal correction to Energy 0.400268 Eh
Thermal correction to Enthalpy 0.401213 Eh
Thermal correction to Gibbs Free Energy 0.325468 Eh
Sum of electronic and zero-point Energies -774.262190 Eh
Sum of electronic and thermal Energies -774.240389 Eh
Sum of electronic and thermal Enthalpies -774.239445 Eh
Sum of electronic and thermal Free Energies -774.315189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1897 0.2181 0.3676 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6369 -110.0629 -105.4702 0.8370 -3.8735 2.5776

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