GENERAL INFO

Title: 000221752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130528
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: -736.682838479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2058 -0.8016 1.4348 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8306 -105.9165 -107.2841 -3.3226 7.2138 3.1952

JOB |

Energies

Energy Value Units
SCF Done: -736.682757328 Eh
Zero-point correction 0.383353 Eh
Thermal correction to Energy 0.400537 Eh
Thermal correction to Enthalpy 0.401481 Eh
Thermal correction to Gibbs Free Energy 0.336971 Eh
Sum of electronic and zero-point Energies -736.299404 Eh
Sum of electronic and thermal Energies -736.282221 Eh
Sum of electronic and thermal Enthalpies -736.281276 Eh
Sum of electronic and thermal Free Energies -736.345786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1836 0.9774 -1.3412 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6096 -106.6064 -106.9003 4.1334 -6.7601 3.2980

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