GENERAL INFO

Title: 000278225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.658730796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3875 0.1323 1.9467 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4759 -77.6967 -91.3343 6.3359 1.5909 -0.5526

JOB |

Energies

Energy Value Units
SCF Done: -691.658740856 Eh
Zero-point correction 0.257430 Eh
Thermal correction to Energy 0.271812 Eh
Thermal correction to Enthalpy 0.272756 Eh
Thermal correction to Gibbs Free Energy 0.215517 Eh
Sum of electronic and zero-point Energies -691.401311 Eh
Sum of electronic and thermal Energies -691.386929 Eh
Sum of electronic and thermal Enthalpies -691.385985 Eh
Sum of electronic and thermal Free Energies -691.443224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3651 0.2231 2.0001 5.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1693 -77.9133 -91.4223 6.6571 1.9728 -0.5602

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