GENERAL INFO

Title: 000240198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.616578307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3929 -2.7088 1.5500 3.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7846 -113.2692 -106.5914 -2.0629 -10.8816 5.7583

JOB |

Energies

Energy Value Units
SCF Done: -736.616448749 Eh
Zero-point correction 0.375063 Eh
Thermal correction to Energy 0.395872 Eh
Thermal correction to Enthalpy 0.396816 Eh
Thermal correction to Gibbs Free Energy 0.323919 Eh
Sum of electronic and zero-point Energies -736.241386 Eh
Sum of electronic and thermal Energies -736.220577 Eh
Sum of electronic and thermal Enthalpies -736.219633 Eh
Sum of electronic and thermal Free Energies -736.292530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1446 -3.2758 -1.8494 3.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6427 -109.6503 -109.0202 6.9527 -7.3225 -8.1983

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