GENERAL INFO

Title: 000003362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1979
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: -649.069146078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2962 -3.1975 -1.1534 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0505 -75.2510 -76.6722 -7.8391 -3.2298 2.4051

JOB |

Energies

Energy Value Units
SCF Done: -649.069162888 Eh
Zero-point correction 0.173888 Eh
Thermal correction to Energy 0.186187 Eh
Thermal correction to Enthalpy 0.187131 Eh
Thermal correction to Gibbs Free Energy 0.135692 Eh
Sum of electronic and zero-point Energies -648.895275 Eh
Sum of electronic and thermal Energies -648.882976 Eh
Sum of electronic and thermal Enthalpies -648.882032 Eh
Sum of electronic and thermal Free Energies -648.933471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1928 -3.4669 0.0157 4.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3030 -73.3015 -78.1256 7.8963 0.0124 0.0170

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