GENERAL INFO

Title: 000122524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 5
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: -923.886930295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0252 2.7283 -1.3112 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5906 -129.3243 -112.4437 -0.0354 4.4009 1.8956

JOB |

Energies

Energy Value Units
SCF Done: -923.887036792 Eh
Zero-point correction 0.388186 Eh
Thermal correction to Energy 0.407943 Eh
Thermal correction to Enthalpy 0.408887 Eh
Thermal correction to Gibbs Free Energy 0.341062 Eh
Sum of electronic and zero-point Energies -923.498850 Eh
Sum of electronic and thermal Energies -923.479094 Eh
Sum of electronic and thermal Enthalpies -923.478150 Eh
Sum of electronic and thermal Free Energies -923.545975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4962 -3.1031 -0.5791 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8927 -129.5438 -111.8236 4.1717 -5.3541 1.1426

Report data Creative Commons License
This HTML file Creative Commons License