GENERAL INFO

Title: 000106047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
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: -765.504841890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.9161 -0.0013 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3530 -89.9214 -95.3446 0.0170 15.0371 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -765.504841941 Eh
Zero-point correction 0.230742 Eh
Thermal correction to Energy 0.249128 Eh
Thermal correction to Enthalpy 0.250072 Eh
Thermal correction to Gibbs Free Energy 0.179823 Eh
Sum of electronic and zero-point Energies -765.274100 Eh
Sum of electronic and thermal Energies -765.255714 Eh
Sum of electronic and thermal Enthalpies -765.254770 Eh
Sum of electronic and thermal Free Energies -765.325019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.9161 0.0032 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4765 -90.5762 -95.2212 -0.0182 15.0570 0.0017

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