GENERAL INFO

Title: 000000020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5375
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: -649.079817956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9643 1.6556 0.9703 5.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2914 -72.2230 -76.7884 -6.7330 0.2856 -3.1620

JOB |

Energies

Energy Value Units
SCF Done: -649.079798456 Eh
Zero-point correction 0.176459 Eh
Thermal correction to Energy 0.188172 Eh
Thermal correction to Enthalpy 0.189116 Eh
Thermal correction to Gibbs Free Energy 0.138262 Eh
Sum of electronic and zero-point Energies -648.903340 Eh
Sum of electronic and thermal Energies -648.891627 Eh
Sum of electronic and thermal Enthalpies -648.890682 Eh
Sum of electronic and thermal Free Energies -648.941536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9341 1.9567 -0.3894 5.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8804 -72.6458 -76.4383 6.0483 0.1847 2.9210

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