GENERAL INFO

Title: 000108965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -727.538856200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9936 -3.1362 -2.6610 4.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2721 -86.1777 -84.1447 1.8431 5.4222 -1.6891

JOB |

Energies

Energy Value Units
SCF Done: -727.538856011 Eh
Zero-point correction 0.229756 Eh
Thermal correction to Energy 0.245873 Eh
Thermal correction to Enthalpy 0.246817 Eh
Thermal correction to Gibbs Free Energy 0.183100 Eh
Sum of electronic and zero-point Energies -727.309100 Eh
Sum of electronic and thermal Energies -727.292983 Eh
Sum of electronic and thermal Enthalpies -727.292039 Eh
Sum of electronic and thermal Free Energies -727.355756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 3.6355 2.0018 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7140 -85.2397 -84.2808 -3.5099 -4.5105 -0.7771

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