GENERAL INFO

Title: 000283662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178141
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: -736.631442474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4842 2.1552 -0.1319 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8968 -112.0493 -105.3220 7.3678 -3.5215 2.7584

JOB |

Energies

Energy Value Units
SCF Done: -736.631320770 Eh
Zero-point correction 0.380282 Eh
Thermal correction to Energy 0.398646 Eh
Thermal correction to Enthalpy 0.399590 Eh
Thermal correction to Gibbs Free Energy 0.336410 Eh
Sum of electronic and zero-point Energies -736.251038 Eh
Sum of electronic and thermal Energies -736.232675 Eh
Sum of electronic and thermal Enthalpies -736.231731 Eh
Sum of electronic and thermal Free Energies -736.294911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5328 2.0388 0.6018 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4458 -110.3801 -107.5416 -5.9360 -5.0773 -4.3559

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