GENERAL INFO

Title: 000078367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53193
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: -663.903035569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6679 1.6804 -0.7240 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4165 -105.6708 -102.5503 13.4783 -5.6035 1.8418

JOB |

Energies

Energy Value Units
SCF Done: -663.902928961 Eh
Zero-point correction 0.421211 Eh
Thermal correction to Energy 0.440958 Eh
Thermal correction to Enthalpy 0.441902 Eh
Thermal correction to Gibbs Free Energy 0.370999 Eh
Sum of electronic and zero-point Energies -663.481718 Eh
Sum of electronic and thermal Energies -663.461971 Eh
Sum of electronic and thermal Enthalpies -663.461027 Eh
Sum of electronic and thermal Free Energies -663.531930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6716 1.7375 0.5692 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5679 -105.9418 -102.2232 -14.0436 -4.3944 -1.4903

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