GENERAL INFO

Title: 000244600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.800003958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 -0.8105 1.4128 1.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9749 -101.0802 -106.2880 0.2998 1.6217 3.1308

JOB |

Energies

Energy Value Units
SCF Done: -699.800020561 Eh
Zero-point correction 0.393527 Eh
Thermal correction to Energy 0.413547 Eh
Thermal correction to Enthalpy 0.414491 Eh
Thermal correction to Gibbs Free Energy 0.344507 Eh
Sum of electronic and zero-point Energies -699.406494 Eh
Sum of electronic and thermal Energies -699.386473 Eh
Sum of electronic and thermal Enthalpies -699.385529 Eh
Sum of electronic and thermal Free Energies -699.455514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1099 -1.1636 1.1505 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8280 -103.0409 -104.4375 0.2187 1.1108 4.0366

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