GENERAL INFO

Title: 000246063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151950
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: -736.599995943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7568 1.5113 1.2567 2.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6510 -105.3794 -108.1395 -0.7066 -4.9504 2.1567

JOB |

Energies

Energy Value Units
SCF Done: -736.599975045 Eh
Zero-point correction 0.375964 Eh
Thermal correction to Energy 0.396636 Eh
Thermal correction to Enthalpy 0.397580 Eh
Thermal correction to Gibbs Free Energy 0.324467 Eh
Sum of electronic and zero-point Energies -736.224011 Eh
Sum of electronic and thermal Energies -736.203339 Eh
Sum of electronic and thermal Enthalpies -736.202395 Eh
Sum of electronic and thermal Free Energies -736.275508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7478 1.6171 -1.1232 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6912 -105.0634 -108.5314 1.2164 -4.7360 -1.9034

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