GENERAL INFO

Title: 000096384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64356
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: -649.074579746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3054 0.9529 1.0025 3.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6362 -73.8748 -77.1658 5.7039 2.1645 -6.5574

JOB |

Energies

Energy Value Units
SCF Done: -649.074590527 Eh
Zero-point correction 0.175918 Eh
Thermal correction to Energy 0.187842 Eh
Thermal correction to Enthalpy 0.188787 Eh
Thermal correction to Gibbs Free Energy 0.137529 Eh
Sum of electronic and zero-point Energies -648.898672 Eh
Sum of electronic and thermal Energies -648.886748 Eh
Sum of electronic and thermal Enthalpies -648.885804 Eh
Sum of electronic and thermal Free Energies -648.937061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3046 1.1276 0.8034 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0693 -73.5776 -76.9599 6.3070 1.3443 -6.8599

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