GENERAL INFO

Title: 000243675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147506
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: -691.655556404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 0.8114 -0.1907 1.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7151 -85.4070 -87.4414 2.7592 -10.2788 -5.9088

JOB |

Energies

Energy Value Units
SCF Done: -691.655540620 Eh
Zero-point correction 0.254812 Eh
Thermal correction to Energy 0.269795 Eh
Thermal correction to Enthalpy 0.270739 Eh
Thermal correction to Gibbs Free Energy 0.210807 Eh
Sum of electronic and zero-point Energies -691.400729 Eh
Sum of electronic and thermal Energies -691.385745 Eh
Sum of electronic and thermal Enthalpies -691.384801 Eh
Sum of electronic and thermal Free Energies -691.444734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6472 0.8078 -0.2187 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1144 -81.1184 -92.2536 -7.2816 -7.5522 2.4252

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