GENERAL INFO

Title: 000085668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54102
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: -691.658848220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1223 -2.1863 -0.3848 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3917 -91.5385 -90.2913 -5.1910 -5.6808 -0.1098

JOB |

Energies

Energy Value Units
SCF Done: -691.658825192 Eh
Zero-point correction 0.254944 Eh
Thermal correction to Energy 0.270604 Eh
Thermal correction to Enthalpy 0.271548 Eh
Thermal correction to Gibbs Free Energy 0.208755 Eh
Sum of electronic and zero-point Energies -691.403881 Eh
Sum of electronic and thermal Energies -691.388221 Eh
Sum of electronic and thermal Enthalpies -691.387277 Eh
Sum of electronic and thermal Free Energies -691.450070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3176 1.8756 -0.3930 3.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2475 -90.2961 -90.4314 -6.1385 5.4374 -0.4389

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