GENERAL INFO

Title: 000254291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157490
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: -691.623477644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 -3.0356 0.4470 3.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7217 -78.7921 -89.7478 2.7051 -1.4127 -1.6642

JOB |

Energies

Energy Value Units
SCF Done: -691.623484465 Eh
Zero-point correction 0.253433 Eh
Thermal correction to Energy 0.269703 Eh
Thermal correction to Enthalpy 0.270648 Eh
Thermal correction to Gibbs Free Energy 0.208022 Eh
Sum of electronic and zero-point Energies -691.370051 Eh
Sum of electronic and thermal Energies -691.353781 Eh
Sum of electronic and thermal Enthalpies -691.352837 Eh
Sum of electronic and thermal Free Energies -691.415463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 -3.0347 -0.0100 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8379 -77.8483 -90.1979 -1.2716 -0.9056 -0.5308

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