GENERAL INFO

Title: 000283794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5
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: -920.453686697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2841 5.6955 -2.2399 6.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1356 -114.4628 -116.6888 1.8889 -7.2422 6.6898

JOB |

Energies

Energy Value Units
SCF Done: -920.453753252 Eh
Zero-point correction 0.317318 Eh
Thermal correction to Energy 0.337431 Eh
Thermal correction to Enthalpy 0.338375 Eh
Thermal correction to Gibbs Free Energy 0.267430 Eh
Sum of electronic and zero-point Energies -920.136435 Eh
Sum of electronic and thermal Energies -920.116322 Eh
Sum of electronic and thermal Enthalpies -920.115378 Eh
Sum of electronic and thermal Free Energies -920.186323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6273 4.8115 3.4536 6.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8543 -112.4248 -120.3588 -1.5707 -7.5256 -5.5217

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