GENERAL INFO

Title: 000211317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.584007057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2249 -0.4759 -3.9213 4.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3467 -96.0796 -102.2115 -2.9016 -4.6041 -6.5437

JOB |

Energies

Energy Value Units
SCF Done: -765.583925565 Eh
Zero-point correction 0.238404 Eh
Thermal correction to Energy 0.253427 Eh
Thermal correction to Enthalpy 0.254371 Eh
Thermal correction to Gibbs Free Energy 0.194108 Eh
Sum of electronic and zero-point Energies -765.345522 Eh
Sum of electronic and thermal Energies -765.330498 Eh
Sum of electronic and thermal Enthalpies -765.329554 Eh
Sum of electronic and thermal Free Energies -765.389818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4184 -3.6756 -1.2577 4.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5181 -104.1596 -91.7001 -8.3106 1.9319 1.8958

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