GENERAL INFO

Title: 000014332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9373
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: -649.043596456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 3.5065 -0.0002 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7850 -76.7014 -77.7664 -9.2766 0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -649.043618622 Eh
Zero-point correction 0.175097 Eh
Thermal correction to Energy 0.187812 Eh
Thermal correction to Enthalpy 0.188756 Eh
Thermal correction to Gibbs Free Energy 0.135882 Eh
Sum of electronic and zero-point Energies -648.868521 Eh
Sum of electronic and thermal Energies -648.855807 Eh
Sum of electronic and thermal Enthalpies -648.854862 Eh
Sum of electronic and thermal Free Energies -648.907737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9652 3.5532 0.0002 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9967 -77.8361 -77.7665 8.4492 0.0000 -0.0001

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