GENERAL INFO

Title: 000138763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71825
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: -691.649735882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 0.4804 2.9038 2.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3643 -82.4372 -89.2053 -0.6567 -3.9178 0.1292

JOB |

Energies

Energy Value Units
SCF Done: -691.649710397 Eh
Zero-point correction 0.254310 Eh
Thermal correction to Energy 0.270377 Eh
Thermal correction to Enthalpy 0.271321 Eh
Thermal correction to Gibbs Free Energy 0.208793 Eh
Sum of electronic and zero-point Energies -691.395400 Eh
Sum of electronic and thermal Energies -691.379334 Eh
Sum of electronic and thermal Enthalpies -691.378389 Eh
Sum of electronic and thermal Free Energies -691.440917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5370 -0.0747 -2.9171 2.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8777 -82.6025 -89.8266 0.0808 3.6601 0.7666

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