GENERAL INFO

Title: 000236548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.671841535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 -0.1797 0.1557 0.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7348 -84.0854 -89.2500 2.2013 10.5799 5.0235

JOB |

Energies

Energy Value Units
SCF Done: -691.671829679 Eh
Zero-point correction 0.254403 Eh
Thermal correction to Energy 0.269890 Eh
Thermal correction to Enthalpy 0.270835 Eh
Thermal correction to Gibbs Free Energy 0.210277 Eh
Sum of electronic and zero-point Energies -691.417427 Eh
Sum of electronic and thermal Energies -691.401939 Eh
Sum of electronic and thermal Enthalpies -691.400995 Eh
Sum of electronic and thermal Free Energies -691.461553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 0.1674 0.1681 0.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3273 -83.4579 -90.2867 3.1986 -10.4983 -4.3674

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