GENERAL INFO

Title: 000106776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.488546763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4140 -1.5154 -0.8476 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1439 -100.4573 -103.5317 -4.2590 -4.5883 -1.6769

JOB |

Energies

Energy Value Units
SCF Done: -661.488574173 Eh
Zero-point correction 0.375507 Eh
Thermal correction to Energy 0.393528 Eh
Thermal correction to Enthalpy 0.394472 Eh
Thermal correction to Gibbs Free Energy 0.328619 Eh
Sum of electronic and zero-point Energies -661.113067 Eh
Sum of electronic and thermal Energies -661.095046 Eh
Sum of electronic and thermal Enthalpies -661.094102 Eh
Sum of electronic and thermal Free Energies -661.159956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4215 -1.7050 -0.2901 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1113 -101.8593 -102.1170 -5.5267 -2.8451 -2.2346

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