GENERAL INFO

Title: 000076722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.633707666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3290 -1.0445 -1.4440 1.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0058 -109.4255 -103.2485 -0.1378 -2.6453 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -736.633691405 Eh
Zero-point correction 0.374300 Eh
Thermal correction to Energy 0.395437 Eh
Thermal correction to Enthalpy 0.396382 Eh
Thermal correction to Gibbs Free Energy 0.321929 Eh
Sum of electronic and zero-point Energies -736.259391 Eh
Sum of electronic and thermal Energies -736.238254 Eh
Sum of electronic and thermal Enthalpies -736.237310 Eh
Sum of electronic and thermal Free Energies -736.311763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3564 -1.1771 1.3322 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1461 -109.8117 -102.8482 0.2203 -2.7901 2.3193

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