GENERAL INFO

Title: 000065575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38435
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: -661.505506229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6013 0.1105 1.5876 1.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6314 -100.5948 -101.4419 0.6410 -6.2061 -0.2605

JOB |

Energies

Energy Value Units
SCF Done: -661.505553499 Eh
Zero-point correction 0.378067 Eh
Thermal correction to Energy 0.394207 Eh
Thermal correction to Enthalpy 0.395151 Eh
Thermal correction to Gibbs Free Energy 0.337789 Eh
Sum of electronic and zero-point Energies -661.127487 Eh
Sum of electronic and thermal Energies -661.111346 Eh
Sum of electronic and thermal Enthalpies -661.110402 Eh
Sum of electronic and thermal Free Energies -661.167765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6030 -0.1138 1.5868 1.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5490 -100.6407 -101.4541 0.5840 6.1849 0.0752

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