GENERAL INFO

Title: 000099563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63408
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: -661.484604101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2454 -1.3116 -0.5491 1.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3613 -100.8217 -98.1418 -3.8392 -3.8037 1.0270

JOB |

Energies

Energy Value Units
SCF Done: -661.484598845 Eh
Zero-point correction 0.380733 Eh
Thermal correction to Energy 0.396922 Eh
Thermal correction to Enthalpy 0.397866 Eh
Thermal correction to Gibbs Free Energy 0.337737 Eh
Sum of electronic and zero-point Energies -661.103865 Eh
Sum of electronic and thermal Energies -661.087677 Eh
Sum of electronic and thermal Enthalpies -661.086732 Eh
Sum of electronic and thermal Free Energies -661.146862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2710 -1.3059 -0.5508 1.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1161 -100.9404 -98.2751 -3.8676 -3.8560 0.8750

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