GENERAL INFO

Title: 000179536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110030
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: -724.201998067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -4.7945 -0.5086 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9304 -79.8856 -83.8545 1.5374 -2.6743 -1.5792

JOB |

Energies

Energy Value Units
SCF Done: -724.201976557 Eh
Zero-point correction 0.178550 Eh
Thermal correction to Energy 0.192413 Eh
Thermal correction to Enthalpy 0.193358 Eh
Thermal correction to Gibbs Free Energy 0.135935 Eh
Sum of electronic and zero-point Energies -724.023426 Eh
Sum of electronic and thermal Energies -724.009563 Eh
Sum of electronic and thermal Enthalpies -724.008619 Eh
Sum of electronic and thermal Free Energies -724.066042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 -4.8148 -0.0777 4.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7954 -80.1015 -83.4816 -1.0146 -2.6281 1.6255

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