GENERAL INFO

Title: 000076596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48678
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: -691.648696754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9884 -0.4982 1.1034 4.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5565 -80.2714 -95.4606 -17.5219 -5.6771 1.1679

JOB |

Energies

Energy Value Units
SCF Done: -691.648705798 Eh
Zero-point correction 0.253874 Eh
Thermal correction to Energy 0.269707 Eh
Thermal correction to Enthalpy 0.270651 Eh
Thermal correction to Gibbs Free Energy 0.209174 Eh
Sum of electronic and zero-point Energies -691.394832 Eh
Sum of electronic and thermal Energies -691.378999 Eh
Sum of electronic and thermal Enthalpies -691.378055 Eh
Sum of electronic and thermal Free Energies -691.439532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9441 0.0032 1.3479 4.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3737 -82.0335 -94.3238 -17.9180 -1.6110 4.8390

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