GENERAL INFO

Title: 000083393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.332365768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1399 -3.3306 0.0274 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8961 -78.7783 -83.5207 10.4381 0.9944 2.6312

JOB |

Energies

Energy Value Units
SCF Done: -688.332373451 Eh
Zero-point correction 0.200588 Eh
Thermal correction to Energy 0.214880 Eh
Thermal correction to Enthalpy 0.215824 Eh
Thermal correction to Gibbs Free Energy 0.160725 Eh
Sum of electronic and zero-point Energies -688.131786 Eh
Sum of electronic and thermal Energies -688.117494 Eh
Sum of electronic and thermal Enthalpies -688.116549 Eh
Sum of electronic and thermal Free Energies -688.171649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1901 3.2822 -0.0089 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1894 -77.1792 -83.9521 -10.2116 -0.0231 -0.0096

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