GENERAL INFO

Title: 000289742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
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: -763.436384107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0749 -3.0164 -0.0799 3.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1452 -85.2110 -89.1793 -6.8484 0.1912 -0.2366

JOB |

Energies

Energy Value Units
SCF Done: -763.436383056 Eh
Zero-point correction 0.206312 Eh
Thermal correction to Energy 0.221500 Eh
Thermal correction to Enthalpy 0.222444 Eh
Thermal correction to Gibbs Free Energy 0.163950 Eh
Sum of electronic and zero-point Energies -763.230071 Eh
Sum of electronic and thermal Energies -763.214883 Eh
Sum of electronic and thermal Enthalpies -763.213939 Eh
Sum of electronic and thermal Free Energies -763.272433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0776 3.0165 0.0023 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0826 -85.4124 -89.1723 6.8026 0.0054 -0.0165

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