GENERAL INFO

Title: 000238669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.883097223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1502 0.3149 0.1140 0.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8190 -76.6701 -76.1466 11.0065 3.2912 -0.5762

JOB |

Energies

Energy Value Units
SCF Done: -647.883076678 Eh
Zero-point correction 0.152324 Eh
Thermal correction to Energy 0.163672 Eh
Thermal correction to Enthalpy 0.164616 Eh
Thermal correction to Gibbs Free Energy 0.113385 Eh
Sum of electronic and zero-point Energies -647.730753 Eh
Sum of electronic and thermal Energies -647.719405 Eh
Sum of electronic and thermal Enthalpies -647.718461 Eh
Sum of electronic and thermal Free Energies -647.769691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1701 0.3249 0.0055 0.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3090 -75.5005 -75.8610 12.4185 -0.0037 -0.0233

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