GENERAL INFO

Title: 000085612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54149
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: -649.068804683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1554 -3.6575 0.8095 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5762 -76.0139 -77.3683 1.2915 0.4600 -1.0100

JOB |

Energies

Energy Value Units
SCF Done: -649.068786367 Eh
Zero-point correction 0.173937 Eh
Thermal correction to Energy 0.186891 Eh
Thermal correction to Enthalpy 0.187835 Eh
Thermal correction to Gibbs Free Energy 0.133414 Eh
Sum of electronic and zero-point Energies -648.894849 Eh
Sum of electronic and thermal Energies -648.881896 Eh
Sum of electronic and thermal Enthalpies -648.880951 Eh
Sum of electronic and thermal Free Energies -648.935373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0597 -3.7737 0.0663 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4938 -75.1646 -77.7722 -1.8727 0.2605 0.0306

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