GENERAL INFO

Title: 000107153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -724.188104494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3409 -3.8521 -2.5996 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6431 -79.7553 -84.5610 -1.4067 -2.1782 3.0045

JOB |

Energies

Energy Value Units
SCF Done: -724.188133246 Eh
Zero-point correction 0.178886 Eh
Thermal correction to Energy 0.192616 Eh
Thermal correction to Enthalpy 0.193560 Eh
Thermal correction to Gibbs Free Energy 0.137573 Eh
Sum of electronic and zero-point Energies -724.009247 Eh
Sum of electronic and thermal Energies -723.995517 Eh
Sum of electronic and thermal Enthalpies -723.994573 Eh
Sum of electronic and thermal Free Energies -724.050560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5857 -5.0852 0.4644 5.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2267 -77.7721 -85.9375 0.2074 -0.2760 0.1443

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