GENERAL INFO

Title: 000061712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -614.319074723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6953 2.9139 0.3597 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0331 -81.1200 -81.0067 5.7399 0.5656 0.2492

JOB |

Energies

Energy Value Units
SCF Done: -614.319064020 Eh
Zero-point correction 0.220469 Eh
Thermal correction to Energy 0.233701 Eh
Thermal correction to Enthalpy 0.234645 Eh
Thermal correction to Gibbs Free Energy 0.181297 Eh
Sum of electronic and zero-point Energies -614.098595 Eh
Sum of electronic and thermal Energies -614.085363 Eh
Sum of electronic and thermal Enthalpies -614.084419 Eh
Sum of electronic and thermal Free Energies -614.137767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1465 3.1678 -0.3792 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8472 -82.6924 -80.9950 -0.8373 0.6202 -0.1494

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