GENERAL INFO

Title: 000275957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.057448023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3264 -0.6890 2.0830 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9059 -63.7911 -77.4475 7.7774 5.1468 2.6229

JOB |

Energies

Energy Value Units
SCF Done: -649.057479155 Eh
Zero-point correction 0.174470 Eh
Thermal correction to Energy 0.186891 Eh
Thermal correction to Enthalpy 0.187835 Eh
Thermal correction to Gibbs Free Energy 0.136005 Eh
Sum of electronic and zero-point Energies -648.883009 Eh
Sum of electronic and thermal Energies -648.870588 Eh
Sum of electronic and thermal Enthalpies -648.869644 Eh
Sum of electronic and thermal Free Energies -648.921474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3234 0.1426 2.1943 3.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6963 -63.9097 -78.0231 9.0302 -3.3019 0.4364

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