GENERAL INFO

Title: 000221657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132675
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: -691.650386434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1867 -2.1438 0.0358 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9086 -78.5034 -91.3275 7.2343 -0.2132 -1.3898

JOB |

Energies

Energy Value Units
SCF Done: -691.650344915 Eh
Zero-point correction 0.254272 Eh
Thermal correction to Energy 0.269627 Eh
Thermal correction to Enthalpy 0.270571 Eh
Thermal correction to Gibbs Free Energy 0.209393 Eh
Sum of electronic and zero-point Energies -691.396073 Eh
Sum of electronic and thermal Energies -691.380718 Eh
Sum of electronic and thermal Enthalpies -691.379774 Eh
Sum of electronic and thermal Free Energies -691.440952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6797 2.0404 0.0848 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7814 -80.7983 -91.4115 -6.3021 -0.1507 -0.2907

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