GENERAL INFO

Title: 000250533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O3
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: -773.743638970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 -0.5951 3.6905 3.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3185 -102.1740 -116.1136 2.9207 -12.4736 -0.2239

JOB |

Energies

Energy Value Units
SCF Done: -773.743640028 Eh
Zero-point correction 0.378432 Eh
Thermal correction to Energy 0.398014 Eh
Thermal correction to Enthalpy 0.398959 Eh
Thermal correction to Gibbs Free Energy 0.327114 Eh
Sum of electronic and zero-point Energies -773.365208 Eh
Sum of electronic and thermal Energies -773.345626 Eh
Sum of electronic and thermal Enthalpies -773.344681 Eh
Sum of electronic and thermal Free Energies -773.416526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1805 3.6617 0.7967 3.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2713 -112.2343 -104.0218 13.5766 2.2061 -4.2859

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