GENERAL INFO

Title: 000026422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16973
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: -691.629993534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6285 3.2952 0.1451 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4522 -75.6264 -91.5145 2.4125 0.7790 -1.2094

JOB |

Energies

Energy Value Units
SCF Done: -691.629995338 Eh
Zero-point correction 0.253835 Eh
Thermal correction to Energy 0.269980 Eh
Thermal correction to Enthalpy 0.270924 Eh
Thermal correction to Gibbs Free Energy 0.210187 Eh
Sum of electronic and zero-point Energies -691.376161 Eh
Sum of electronic and thermal Energies -691.360015 Eh
Sum of electronic and thermal Enthalpies -691.359071 Eh
Sum of electronic and thermal Free Energies -691.419808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 -3.2971 0.0621 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3299 -75.7889 -91.4433 2.3285 -0.7481 1.4528

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