GENERAL INFO

Title: 000093620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.036145252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0400 -4.0082 -0.0780 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9350 -78.9845 -78.1119 16.6141 -0.1839 -0.8861

JOB |

Energies

Energy Value Units
SCF Done: -649.036163150 Eh
Zero-point correction 0.174010 Eh
Thermal correction to Energy 0.186427 Eh
Thermal correction to Enthalpy 0.187371 Eh
Thermal correction to Gibbs Free Energy 0.134805 Eh
Sum of electronic and zero-point Energies -648.862154 Eh
Sum of electronic and thermal Energies -648.849736 Eh
Sum of electronic and thermal Enthalpies -648.848792 Eh
Sum of electronic and thermal Free Energies -648.901358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9293 -4.0362 0.0107 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8205 -79.8529 -78.0999 -15.6914 0.0308 0.0124

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