GENERAL INFO

Title: 000135088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69143
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: -649.053664401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0317 -0.5295 1.3433 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6816 -82.1041 -65.7225 3.3444 -2.0005 2.6887

JOB |

Energies

Energy Value Units
SCF Done: -649.053698306 Eh
Zero-point correction 0.175770 Eh
Thermal correction to Energy 0.187880 Eh
Thermal correction to Enthalpy 0.188824 Eh
Thermal correction to Gibbs Free Energy 0.137279 Eh
Sum of electronic and zero-point Energies -648.877928 Eh
Sum of electronic and thermal Energies -648.865818 Eh
Sum of electronic and thermal Enthalpies -648.864874 Eh
Sum of electronic and thermal Free Energies -648.916420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9798 1.4521 0.4319 2.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0376 -66.1399 -81.7109 -2.4994 -3.2506 -2.8062

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