GENERAL INFO

Title: 000080651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50485
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: -649.050517319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3032 -0.9276 1.1874 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0281 -73.0401 -77.3358 1.5539 4.0263 1.7160

JOB |

Energies

Energy Value Units
SCF Done: -649.050512137 Eh
Zero-point correction 0.174816 Eh
Thermal correction to Energy 0.187554 Eh
Thermal correction to Enthalpy 0.188498 Eh
Thermal correction to Gibbs Free Energy 0.135302 Eh
Sum of electronic and zero-point Energies -648.875696 Eh
Sum of electronic and thermal Energies -648.862959 Eh
Sum of electronic and thermal Enthalpies -648.862014 Eh
Sum of electronic and thermal Free Energies -648.915211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 0.8157 1.3068 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7347 -72.8748 -77.8029 1.7322 -3.5441 -1.3440

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