GENERAL INFO

Title: 000080316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -920.405702236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7156 3.2275 0.6838 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5052 -118.2344 -111.6169 -0.2650 -5.6291 -5.1326

JOB |

Energies

Energy Value Units
SCF Done: -920.405689513 Eh
Zero-point correction 0.316330 Eh
Thermal correction to Energy 0.338327 Eh
Thermal correction to Enthalpy 0.339271 Eh
Thermal correction to Gibbs Free Energy 0.262188 Eh
Sum of electronic and zero-point Energies -920.089360 Eh
Sum of electronic and thermal Energies -920.067363 Eh
Sum of electronic and thermal Enthalpies -920.066419 Eh
Sum of electronic and thermal Free Energies -920.143502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7085 3.2492 0.5926 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8734 -118.4170 -111.6942 -0.8441 -5.0611 -4.9953

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