GENERAL INFO

Title: 000295622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186921
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: -842.919388022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5636 -0.6145 0.9265 3.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7318 -102.9526 -103.5285 -4.5770 16.5244 4.2849

JOB |

Energies

Energy Value Units
SCF Done: -842.919373904 Eh
Zero-point correction 0.272103 Eh
Thermal correction to Energy 0.289197 Eh
Thermal correction to Enthalpy 0.290141 Eh
Thermal correction to Gibbs Free Energy 0.225073 Eh
Sum of electronic and zero-point Energies -842.647271 Eh
Sum of electronic and thermal Energies -842.630177 Eh
Sum of electronic and thermal Enthalpies -842.629233 Eh
Sum of electronic and thermal Free Energies -842.694301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5803 -0.6755 -0.8141 3.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9929 -103.1384 -104.1440 4.9628 16.5850 -4.2973

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