GENERAL INFO

Title: 000041695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 4
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: -848.914984387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -0.2159 0.9540 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8588 -108.2794 -114.2240 7.1797 1.8218 -4.6066

JOB |

Energies

Energy Value Units
SCF Done: -848.914972515 Eh
Zero-point correction 0.380387 Eh
Thermal correction to Energy 0.402994 Eh
Thermal correction to Enthalpy 0.403938 Eh
Thermal correction to Gibbs Free Energy 0.325443 Eh
Sum of electronic and zero-point Energies -848.534586 Eh
Sum of electronic and thermal Energies -848.511978 Eh
Sum of electronic and thermal Enthalpies -848.511034 Eh
Sum of electronic and thermal Free Energies -848.589530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8763 -0.2221 -0.9452 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5499 -107.5813 -114.7002 -6.8815 2.1526 4.2778

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