GENERAL INFO

Title: 000250140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157794
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: -736.681682493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3138 1.2148 -1.6104 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6842 -104.1477 -108.2887 -1.6629 1.4372 8.2786

JOB |

Energies

Energy Value Units
SCF Done: -736.681586924 Eh
Zero-point correction 0.383468 Eh
Thermal correction to Energy 0.400528 Eh
Thermal correction to Enthalpy 0.401472 Eh
Thermal correction to Gibbs Free Energy 0.337684 Eh
Sum of electronic and zero-point Energies -736.298119 Eh
Sum of electronic and thermal Energies -736.281059 Eh
Sum of electronic and thermal Enthalpies -736.280115 Eh
Sum of electronic and thermal Free Energies -736.343903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -1.2809 -1.5894 2.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8366 -105.2919 -108.1701 -1.4963 0.6911 -8.4660

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