GENERAL INFO

Title: 000078093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53416
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: -763.428988707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2066 0.2628 0.5562 2.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8298 -70.0982 -85.8403 -10.0287 -2.2297 -2.6564

JOB |

Energies

Energy Value Units
SCF Done: -763.428998201 Eh
Zero-point correction 0.206743 Eh
Thermal correction to Energy 0.222181 Eh
Thermal correction to Enthalpy 0.223125 Eh
Thermal correction to Gibbs Free Energy 0.162787 Eh
Sum of electronic and zero-point Energies -763.222255 Eh
Sum of electronic and thermal Energies -763.206817 Eh
Sum of electronic and thermal Enthalpies -763.205873 Eh
Sum of electronic and thermal Free Energies -763.266211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2020 -0.4044 0.4846 2.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0487 -66.1859 -85.9178 -2.4640 -2.9732 -0.6833

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