GENERAL INFO

Title: 000288639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O5
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: -762.221489964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 7.4313 0.8578 7.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5248 -92.8890 -89.2235 -5.5937 -3.8439 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -762.221465937 Eh
Zero-point correction 0.183725 Eh
Thermal correction to Energy 0.198350 Eh
Thermal correction to Enthalpy 0.199295 Eh
Thermal correction to Gibbs Free Energy 0.140273 Eh
Sum of electronic and zero-point Energies -762.037741 Eh
Sum of electronic and thermal Energies -762.023116 Eh
Sum of electronic and thermal Enthalpies -762.022171 Eh
Sum of electronic and thermal Free Energies -762.081193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8643 -6.7107 -2.1447 7.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9805 -89.1554 -90.7306 -10.7488 0.9363 -2.6402

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