GENERAL INFO

Title: 000020148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15049
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: -763.440946887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 -0.4956 1.2002 1.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6973 -88.4482 -85.8415 12.3328 -9.5081 0.2291

JOB |

Energies

Energy Value Units
SCF Done: -763.440918856 Eh
Zero-point correction 0.207353 Eh
Thermal correction to Energy 0.222474 Eh
Thermal correction to Enthalpy 0.223418 Eh
Thermal correction to Gibbs Free Energy 0.163110 Eh
Sum of electronic and zero-point Energies -763.233565 Eh
Sum of electronic and thermal Energies -763.218445 Eh
Sum of electronic and thermal Enthalpies -763.217501 Eh
Sum of electronic and thermal Free Energies -763.277809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 -0.6327 1.1341 1.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2031 -88.9862 -85.6540 13.6208 -7.6209 -0.0431

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