GENERAL INFO

Title: 000096687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -665.091784329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4620 0.4889 1.1007 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7401 -105.0240 -104.5627 -1.3660 -7.4738 -0.1116

JOB |

Energies

Energy Value Units
SCF Done: -665.091810443 Eh
Zero-point correction 0.440350 Eh
Thermal correction to Energy 0.462499 Eh
Thermal correction to Enthalpy 0.463443 Eh
Thermal correction to Gibbs Free Energy 0.386122 Eh
Sum of electronic and zero-point Energies -664.651460 Eh
Sum of electronic and thermal Energies -664.629311 Eh
Sum of electronic and thermal Enthalpies -664.628367 Eh
Sum of electronic and thermal Free Energies -664.705688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 -0.4155 1.1307 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7500 -105.0078 -104.5501 -0.8698 7.5652 0.1369

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