GENERAL INFO

Title: 000003848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1677
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: -573.912040664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 2.2762 0.3291 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4807 -66.9323 -72.8349 7.4703 1.0231 0.3526

JOB |

Energies

Energy Value Units
SCF Done: -573.912073940 Eh
Zero-point correction 0.171776 Eh
Thermal correction to Energy 0.183030 Eh
Thermal correction to Enthalpy 0.183974 Eh
Thermal correction to Gibbs Free Energy 0.132856 Eh
Sum of electronic and zero-point Energies -573.740298 Eh
Sum of electronic and thermal Energies -573.729044 Eh
Sum of electronic and thermal Enthalpies -573.728100 Eh
Sum of electronic and thermal Free Energies -573.779218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8179 -2.3256 0.1249 2.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2023 -66.3120 -72.8497 7.3905 -0.3087 0.1338

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