GENERAL INFO

Title: 000103616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -921.662345918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6517 -2.9209 -2.1352 3.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9888 -108.0915 -121.9073 -13.5331 16.6810 2.3039

JOB |

Energies

Energy Value Units
SCF Done: -921.662309400 Eh
Zero-point correction 0.340371 Eh
Thermal correction to Energy 0.361973 Eh
Thermal correction to Enthalpy 0.362917 Eh
Thermal correction to Gibbs Free Energy 0.287812 Eh
Sum of electronic and zero-point Energies -921.321939 Eh
Sum of electronic and thermal Energies -921.300336 Eh
Sum of electronic and thermal Enthalpies -921.299392 Eh
Sum of electronic and thermal Free Energies -921.374497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2421 3.4486 -1.5434 3.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9744 -109.4519 -119.8566 -10.4567 -19.4049 -0.0850

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