GENERAL INFO

Title: 000274448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169879
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: -647.865314810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8682 2.6761 -0.0195 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1633 -83.7822 -68.3186 7.0050 6.0011 0.4713

JOB |

Energies

Energy Value Units
SCF Done: -647.865303980 Eh
Zero-point correction 0.155650 Eh
Thermal correction to Energy 0.165483 Eh
Thermal correction to Enthalpy 0.166427 Eh
Thermal correction to Gibbs Free Energy 0.119925 Eh
Sum of electronic and zero-point Energies -647.709654 Eh
Sum of electronic and thermal Energies -647.699821 Eh
Sum of electronic and thermal Enthalpies -647.698877 Eh
Sum of electronic and thermal Free Energies -647.745379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8588 -2.6849 0.0827 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4457 -83.8299 -68.1334 6.7471 -5.6871 -0.2118

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