GENERAL INFO

Title: 000243683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.922710319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 2.6957 2.0121 3.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8731 -114.7154 -113.3628 -3.1783 5.7067 -8.1966

JOB |

Energies

Energy Value Units
SCF Done: -848.922667301 Eh
Zero-point correction 0.379061 Eh
Thermal correction to Energy 0.401110 Eh
Thermal correction to Enthalpy 0.402054 Eh
Thermal correction to Gibbs Free Energy 0.325468 Eh
Sum of electronic and zero-point Energies -848.543607 Eh
Sum of electronic and thermal Energies -848.521557 Eh
Sum of electronic and thermal Enthalpies -848.520613 Eh
Sum of electronic and thermal Free Energies -848.597200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 3.2342 -0.9321 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7074 -119.9693 -109.2225 0.7720 6.4329 5.4837

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