GENERAL INFO

Title: 000103654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -845.275614355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 1.2748 2.6022 3.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1553 -101.4283 -110.0153 3.5280 6.7716 5.5750

JOB |

Energies

Energy Value Units
SCF Done: -845.275625966 Eh
Zero-point correction 0.313500 Eh
Thermal correction to Energy 0.332523 Eh
Thermal correction to Enthalpy 0.333467 Eh
Thermal correction to Gibbs Free Energy 0.266360 Eh
Sum of electronic and zero-point Energies -844.962126 Eh
Sum of electronic and thermal Energies -844.943103 Eh
Sum of electronic and thermal Enthalpies -844.942159 Eh
Sum of electronic and thermal Free Energies -845.009266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3781 -1.1041 -2.6375 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9761 -101.3292 -109.2875 -4.1249 -7.2146 6.5620

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