GENERAL INFO

Title: 000000091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.921329076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6494 -0.8938 -1.8492 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2509 -68.8017 -77.2330 2.3247 -2.1005 0.6326

JOB |

Energies

Energy Value Units
SCF Done: -573.921333543 Eh
Zero-point correction 0.171252 Eh
Thermal correction to Energy 0.182810 Eh
Thermal correction to Enthalpy 0.183755 Eh
Thermal correction to Gibbs Free Energy 0.130188 Eh
Sum of electronic and zero-point Energies -573.750081 Eh
Sum of electronic and thermal Energies -573.738523 Eh
Sum of electronic and thermal Enthalpies -573.737579 Eh
Sum of electronic and thermal Free Energies -573.791145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6451 0.8929 1.8534 2.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9707 -68.7244 -77.3021 -2.5537 1.9606 0.7075

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