GENERAL INFO

Title: 000023019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16356
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: -691.672904302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 0.8239 -0.0543 1.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1394 -96.3169 -91.6078 -7.7925 -0.1061 0.3485

JOB |

Energies

Energy Value Units
SCF Done: -691.672882800 Eh
Zero-point correction 0.254896 Eh
Thermal correction to Energy 0.270800 Eh
Thermal correction to Enthalpy 0.271744 Eh
Thermal correction to Gibbs Free Energy 0.208866 Eh
Sum of electronic and zero-point Energies -691.417987 Eh
Sum of electronic and thermal Energies -691.402083 Eh
Sum of electronic and thermal Enthalpies -691.401139 Eh
Sum of electronic and thermal Free Energies -691.464017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 -0.8279 -0.0292 1.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8296 -96.4389 -91.5817 -7.4765 0.5555 -0.1803

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