GENERAL INFO

Title: 000234324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136012
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: -649.053008102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 2.6926 2.1399 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3615 -77.4163 -78.3270 -0.6958 2.9092 -2.4991

JOB |

Energies

Energy Value Units
SCF Done: -649.053012052 Eh
Zero-point correction 0.174308 Eh
Thermal correction to Energy 0.186915 Eh
Thermal correction to Enthalpy 0.187859 Eh
Thermal correction to Gibbs Free Energy 0.134102 Eh
Sum of electronic and zero-point Energies -648.878704 Eh
Sum of electronic and thermal Energies -648.866097 Eh
Sum of electronic and thermal Enthalpies -648.865153 Eh
Sum of electronic and thermal Free Energies -648.918910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9739 -2.5564 2.3850 4.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2896 -77.1062 -79.0017 -0.0196 -2.5868 2.3315

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