GENERAL INFO

Title: 000296888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.883361132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 -2.3878 -0.4696 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6830 -96.1253 -103.0422 1.2334 1.3332 -0.5005

JOB |

Energies

Energy Value Units
SCF Done: -842.883367251 Eh
Zero-point correction 0.271695 Eh
Thermal correction to Energy 0.288688 Eh
Thermal correction to Enthalpy 0.289632 Eh
Thermal correction to Gibbs Free Energy 0.225414 Eh
Sum of electronic and zero-point Energies -842.611672 Eh
Sum of electronic and thermal Energies -842.594679 Eh
Sum of electronic and thermal Enthalpies -842.593735 Eh
Sum of electronic and thermal Free Energies -842.657954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5022 2.3808 0.5095 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6856 -96.5185 -103.0984 -1.0581 -1.4235 -0.4691

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