GENERAL INFO

Title: 000227196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143391
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: -773.746640962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4321 1.2594 2.7782 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1327 -103.2796 -111.5955 3.1429 -2.8538 -2.4487

JOB |

Energies

Energy Value Units
SCF Done: -773.746648748 Eh
Zero-point correction 0.378370 Eh
Thermal correction to Energy 0.398918 Eh
Thermal correction to Enthalpy 0.399863 Eh
Thermal correction to Gibbs Free Energy 0.325136 Eh
Sum of electronic and zero-point Energies -773.368279 Eh
Sum of electronic and thermal Energies -773.347730 Eh
Sum of electronic and thermal Enthalpies -773.346786 Eh
Sum of electronic and thermal Free Energies -773.421513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4262 -1.3461 -2.7424 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0486 -103.4660 -111.4961 -3.0321 2.8762 -2.7188

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