GENERAL INFO

Title: 000222206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130109
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: -765.622726586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 1.9289 0.2219 1.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0359 -88.0377 -97.8375 0.0024 -1.2159 5.0268

JOB |

Energies

Energy Value Units
SCF Done: -765.622727550 Eh
Zero-point correction 0.234438 Eh
Thermal correction to Energy 0.250040 Eh
Thermal correction to Enthalpy 0.250984 Eh
Thermal correction to Gibbs Free Energy 0.190707 Eh
Sum of electronic and zero-point Energies -765.388290 Eh
Sum of electronic and thermal Energies -765.372687 Eh
Sum of electronic and thermal Enthalpies -765.371743 Eh
Sum of electronic and thermal Free Energies -765.432020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3000 1.9550 0.0513 1.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1011 -86.7344 -99.1020 0.0047 -0.8840 -3.3289

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