GENERAL INFO

Title: 000160637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5
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: -763.430890827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 -3.7498 -1.0391 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7709 -81.1235 -89.7067 -3.2083 8.6607 0.6543

JOB |

Energies

Energy Value Units
SCF Done: -763.430915898 Eh
Zero-point correction 0.205881 Eh
Thermal correction to Energy 0.221412 Eh
Thermal correction to Enthalpy 0.222356 Eh
Thermal correction to Gibbs Free Energy 0.161381 Eh
Sum of electronic and zero-point Energies -763.225035 Eh
Sum of electronic and thermal Energies -763.209504 Eh
Sum of electronic and thermal Enthalpies -763.208559 Eh
Sum of electronic and thermal Free Energies -763.269535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6663 3.7056 -1.1143 3.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1100 -80.7666 -90.3141 -2.6696 -8.1958 -1.1081

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