GENERAL INFO

Title: 000107327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85164
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: -663.889474168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6983 -1.7069 -0.4078 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7783 -103.3061 -101.3351 -6.9274 -2.1048 1.8508

JOB |

Energies

Energy Value Units
SCF Done: -663.889500142 Eh
Zero-point correction 0.423329 Eh
Thermal correction to Energy 0.441855 Eh
Thermal correction to Enthalpy 0.442799 Eh
Thermal correction to Gibbs Free Energy 0.377358 Eh
Sum of electronic and zero-point Energies -663.466171 Eh
Sum of electronic and thermal Energies -663.447645 Eh
Sum of electronic and thermal Enthalpies -663.446701 Eh
Sum of electronic and thermal Free Energies -663.512142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7404 1.6876 -0.4133 1.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1058 -102.9732 -101.3390 -6.8175 2.0857 -1.8751

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