GENERAL INFO

Title: 000106817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86333
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: -661.465422820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3751 -0.0260 1.0527 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3694 -98.4021 -103.0441 -2.6960 2.5783 -0.3085

JOB |

Energies

Energy Value Units
SCF Done: -661.465349742 Eh
Zero-point correction 0.371183 Eh
Thermal correction to Energy 0.391020 Eh
Thermal correction to Enthalpy 0.391964 Eh
Thermal correction to Gibbs Free Energy 0.322352 Eh
Sum of electronic and zero-point Energies -661.094167 Eh
Sum of electronic and thermal Energies -661.074330 Eh
Sum of electronic and thermal Enthalpies -661.073386 Eh
Sum of electronic and thermal Free Energies -661.142998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 -0.0871 -1.0836 1.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6799 -98.4611 -103.0209 2.8321 2.5751 0.0568

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