GENERAL INFO

Title: 000061416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 2
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: -737.844800289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3847 0.3091 1.2526 1.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0767 -106.0987 -110.6237 -2.7747 4.3235 -0.9603

JOB |

Energies

Energy Value Units
SCF Done: -737.844653758 Eh
Zero-point correction 0.398445 Eh
Thermal correction to Energy 0.419620 Eh
Thermal correction to Enthalpy 0.420564 Eh
Thermal correction to Gibbs Free Energy 0.345893 Eh
Sum of electronic and zero-point Energies -737.446209 Eh
Sum of electronic and thermal Energies -737.425034 Eh
Sum of electronic and thermal Enthalpies -737.424090 Eh
Sum of electronic and thermal Free Energies -737.498761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 -0.2404 -1.2588 1.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5549 -106.5619 -110.6305 2.3501 -4.2987 -0.4018

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