GENERAL INFO

Title: 000085993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53895
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: -737.866661651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -1.1466 -1.3486 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5938 -109.1985 -108.5524 3.6667 4.8593 -3.7794

JOB |

Energies

Energy Value Units
SCF Done: -737.866659926 Eh
Zero-point correction 0.403814 Eh
Thermal correction to Energy 0.423729 Eh
Thermal correction to Enthalpy 0.424674 Eh
Thermal correction to Gibbs Free Energy 0.353189 Eh
Sum of electronic and zero-point Energies -737.462846 Eh
Sum of electronic and thermal Energies -737.442930 Eh
Sum of electronic and thermal Enthalpies -737.441986 Eh
Sum of electronic and thermal Free Energies -737.513471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0512 1.1424 1.3551 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7645 -109.2440 -108.5535 -3.7734 -4.9631 -3.8133

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