GENERAL INFO

Title: 000112067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -663.894057523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 -1.8999 0.0846 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2665 -101.5556 -101.9953 -6.9322 0.2168 3.6361

JOB |

Energies

Energy Value Units
SCF Done: -663.893971619 Eh
Zero-point correction 0.419119 Eh
Thermal correction to Energy 0.438943 Eh
Thermal correction to Enthalpy 0.439887 Eh
Thermal correction to Gibbs Free Energy 0.370232 Eh
Sum of electronic and zero-point Energies -663.474853 Eh
Sum of electronic and thermal Energies -663.455028 Eh
Sum of electronic and thermal Enthalpies -663.454084 Eh
Sum of electronic and thermal Free Energies -663.523740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1516 1.8929 0.1677 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3956 -101.1523 -102.3143 -6.8168 -0.5915 -3.6550

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