GENERAL INFO

Title: 000278968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175730
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: -848.903171964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 1.0670 -1.9359 2.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4563 -112.5733 -114.2898 -5.7735 1.2157 3.1768

JOB |

Energies

Energy Value Units
SCF Done: -848.903239527 Eh
Zero-point correction 0.379010 Eh
Thermal correction to Energy 0.401992 Eh
Thermal correction to Enthalpy 0.402936 Eh
Thermal correction to Gibbs Free Energy 0.325343 Eh
Sum of electronic and zero-point Energies -848.524230 Eh
Sum of electronic and thermal Energies -848.501247 Eh
Sum of electronic and thermal Enthalpies -848.500303 Eh
Sum of electronic and thermal Free Energies -848.577896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2121 1.2296 1.9209 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3100 -110.8615 -114.8816 -8.2697 -1.5189 -3.3262

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