GENERAL INFO

Title: 000021890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14020
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: -691.621637270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3220 -3.1302 1.9747 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0147 -85.3544 -89.1908 -3.6853 -1.5273 -2.7782

JOB |

Energies

Energy Value Units
SCF Done: -691.621633541 Eh
Zero-point correction 0.257257 Eh
Thermal correction to Energy 0.271453 Eh
Thermal correction to Enthalpy 0.272398 Eh
Thermal correction to Gibbs Free Energy 0.215851 Eh
Sum of electronic and zero-point Energies -691.364377 Eh
Sum of electronic and thermal Energies -691.350180 Eh
Sum of electronic and thermal Enthalpies -691.349236 Eh
Sum of electronic and thermal Free Energies -691.405782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3598 -3.0942 -2.0055 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8202 -85.5835 -89.0810 3.8755 -1.3717 2.7903

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