GENERAL INFO

Title: 000198461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119375
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: -691.604016358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3306 2.8755 1.0966 3.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6145 -82.6125 -92.3015 -10.9928 -2.4907 4.2095

JOB |

Energies

Energy Value Units
SCF Done: -691.604010506 Eh
Zero-point correction 0.254162 Eh
Thermal correction to Energy 0.269923 Eh
Thermal correction to Enthalpy 0.270868 Eh
Thermal correction to Gibbs Free Energy 0.209243 Eh
Sum of electronic and zero-point Energies -691.349849 Eh
Sum of electronic and thermal Energies -691.334087 Eh
Sum of electronic and thermal Enthalpies -691.333143 Eh
Sum of electronic and thermal Free Energies -691.394767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5222 -3.1021 1.1607 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5489 -90.0470 -91.4372 -12.0364 4.0290 -4.4377

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