GENERAL INFO

Title: 000023361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16134
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: -691.693564448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3509 1.8473 -0.0815 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6658 -90.4125 -92.5034 -2.9857 -0.6360 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -691.693549839 Eh
Zero-point correction 0.254394 Eh
Thermal correction to Energy 0.269406 Eh
Thermal correction to Enthalpy 0.270350 Eh
Thermal correction to Gibbs Free Energy 0.213735 Eh
Sum of electronic and zero-point Energies -691.439156 Eh
Sum of electronic and thermal Energies -691.424144 Eh
Sum of electronic and thermal Enthalpies -691.423200 Eh
Sum of electronic and thermal Free Energies -691.479815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3921 1.8183 0.0005 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6075 -89.9830 -92.5341 -3.0308 -0.0068 -0.0029

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