GENERAL INFO

Title: 000087530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55823
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: -649.022671265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3456 -1.5913 -1.3197 6.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6739 -69.6041 -77.6041 2.9369 3.9712 -2.2482

JOB |

Energies

Energy Value Units
SCF Done: -649.022645063 Eh
Zero-point correction 0.173965 Eh
Thermal correction to Energy 0.186932 Eh
Thermal correction to Enthalpy 0.187876 Eh
Thermal correction to Gibbs Free Energy 0.134163 Eh
Sum of electronic and zero-point Energies -648.848680 Eh
Sum of electronic and thermal Energies -648.835713 Eh
Sum of electronic and thermal Enthalpies -648.834769 Eh
Sum of electronic and thermal Free Energies -648.888482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3020 1.9278 1.0529 6.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8201 -68.9859 -77.9637 -3.1398 -3.7482 -2.4121

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