GENERAL INFO

Title: 000022555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19069
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: -691.627922362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9438 0.9391 -2.6738 2.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2214 -88.6416 -91.3078 -2.6276 3.4477 3.5692

JOB |

Energies

Energy Value Units
SCF Done: -691.627892475 Eh
Zero-point correction 0.253980 Eh
Thermal correction to Energy 0.270101 Eh
Thermal correction to Enthalpy 0.271045 Eh
Thermal correction to Gibbs Free Energy 0.207483 Eh
Sum of electronic and zero-point Energies -691.373912 Eh
Sum of electronic and thermal Energies -691.357792 Eh
Sum of electronic and thermal Enthalpies -691.356847 Eh
Sum of electronic and thermal Free Energies -691.420409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8258 1.4362 -2.4855 2.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5029 -90.4814 -89.7042 -1.3518 2.1337 4.1289

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