GENERAL INFO

Title: 000112166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.065051681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2489 0.6256 -1.3622 1.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2789 -103.4775 -113.9469 3.0816 -6.6151 0.9661

JOB |

Energies

Energy Value Units
SCF Done: -739.065065635 Eh
Zero-point correction 0.422321 Eh
Thermal correction to Energy 0.444956 Eh
Thermal correction to Enthalpy 0.445900 Eh
Thermal correction to Gibbs Free Energy 0.365663 Eh
Sum of electronic and zero-point Energies -738.642745 Eh
Sum of electronic and thermal Energies -738.620110 Eh
Sum of electronic and thermal Enthalpies -738.619166 Eh
Sum of electronic and thermal Free Energies -738.699402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -0.5253 -1.4045 1.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2935 -103.3848 -114.1065 2.6256 6.9301 -0.2060

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