GENERAL INFO

Title: 000019830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15276
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: -649.035442438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4649 0.4328 1.0802 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3960 -62.6190 -77.2742 7.4265 3.3775 -1.3524

JOB |

Energies

Energy Value Units
SCF Done: -649.035438329 Eh
Zero-point correction 0.173452 Eh
Thermal correction to Energy 0.186834 Eh
Thermal correction to Enthalpy 0.187778 Eh
Thermal correction to Gibbs Free Energy 0.133364 Eh
Sum of electronic and zero-point Energies -648.861987 Eh
Sum of electronic and thermal Energies -648.848604 Eh
Sum of electronic and thermal Enthalpies -648.847660 Eh
Sum of electronic and thermal Free Energies -648.902074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5164 0.5758 0.8754 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4792 -61.9466 -77.8734 6.6603 3.4641 -2.0731

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