GENERAL INFO

Title: 000243673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.624509986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 2.5515 -1.8960 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6770 -90.2399 -93.1046 -0.0079 -0.0105 -2.5175

JOB |

Energies

Energy Value Units
SCF Done: -765.624464143 Eh
Zero-point correction 0.234676 Eh
Thermal correction to Energy 0.251606 Eh
Thermal correction to Enthalpy 0.252551 Eh
Thermal correction to Gibbs Free Energy 0.186198 Eh
Sum of electronic and zero-point Energies -765.389788 Eh
Sum of electronic and thermal Energies -765.372858 Eh
Sum of electronic and thermal Enthalpies -765.371914 Eh
Sum of electronic and thermal Free Energies -765.438266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.1781 -0.0703 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6789 -89.1836 -94.4967 0.0001 0.0067 0.0331

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