GENERAL INFO

Title: 000160799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101890
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: -661.501286621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4215 1.2077 -1.1175 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2724 -93.8158 -102.8605 2.8387 1.8482 -0.5134

JOB |

Energies

Energy Value Units
SCF Done: -661.501087509 Eh
Zero-point correction 0.375763 Eh
Thermal correction to Energy 0.393496 Eh
Thermal correction to Enthalpy 0.394440 Eh
Thermal correction to Gibbs Free Energy 0.331795 Eh
Sum of electronic and zero-point Energies -661.125325 Eh
Sum of electronic and thermal Energies -661.107592 Eh
Sum of electronic and thermal Enthalpies -661.106647 Eh
Sum of electronic and thermal Free Energies -661.169292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1003 1.3000 -1.0874 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3590 -92.8217 -102.8523 1.3062 1.9746 0.2214

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