GENERAL INFO

Title: 000170485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102388
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: -649.055026842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0395 -0.0138 -0.9006 5.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6666 -68.9655 -76.0188 11.8487 -4.4609 0.9996

JOB |

Energies

Energy Value Units
SCF Done: -649.055012166 Eh
Zero-point correction 0.173139 Eh
Thermal correction to Energy 0.186561 Eh
Thermal correction to Enthalpy 0.187505 Eh
Thermal correction to Gibbs Free Energy 0.132805 Eh
Sum of electronic and zero-point Energies -648.881873 Eh
Sum of electronic and thermal Energies -648.868451 Eh
Sum of electronic and thermal Enthalpies -648.867507 Eh
Sum of electronic and thermal Free Energies -648.922207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0869 0.1313 -0.5602 5.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2262 -70.7286 -75.9630 13.2382 2.9053 -2.9707

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