GENERAL INFO

Title: 000006874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.660733794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6292 -2.0034 0.2537 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1124 -90.2367 -92.3637 -4.8969 0.4051 -0.5162

JOB |

Energies

Energy Value Units
SCF Done: -691.660678206 Eh
Zero-point correction 0.254458 Eh
Thermal correction to Energy 0.269310 Eh
Thermal correction to Enthalpy 0.270254 Eh
Thermal correction to Gibbs Free Energy 0.211525 Eh
Sum of electronic and zero-point Energies -691.406220 Eh
Sum of electronic and thermal Energies -691.391368 Eh
Sum of electronic and thermal Enthalpies -691.390424 Eh
Sum of electronic and thermal Free Energies -691.449153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5997 -2.0425 -0.0350 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3762 -90.0947 -92.4625 -4.0298 0.0564 -0.1675

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