GENERAL INFO

Title: 000013185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10221
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: -848.925150648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0011 -0.0619 0.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8069 -123.2867 -108.3508 -22.0567 -0.3489 -0.2717

JOB |

Energies

Energy Value Units
SCF Done: -848.925150173 Eh
Zero-point correction 0.380919 Eh
Thermal correction to Energy 0.403417 Eh
Thermal correction to Enthalpy 0.404362 Eh
Thermal correction to Gibbs Free Energy 0.322849 Eh
Sum of electronic and zero-point Energies -848.544231 Eh
Sum of electronic and thermal Energies -848.521733 Eh
Sum of electronic and thermal Enthalpies -848.520789 Eh
Sum of electronic and thermal Free Energies -848.602301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 0.0619 0.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6563 -123.4421 -108.3431 22.0266 0.0305 -0.0275

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