GENERAL INFO

Title: 000008419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8726
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: -573.863391972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4764 1.0821 1.5054 5.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7881 -59.6823 -72.0544 9.9289 3.8347 -1.5793

JOB |

Energies

Energy Value Units
SCF Done: -573.863408901 Eh
Zero-point correction 0.169993 Eh
Thermal correction to Energy 0.181998 Eh
Thermal correction to Enthalpy 0.182942 Eh
Thermal correction to Gibbs Free Energy 0.131685 Eh
Sum of electronic and zero-point Energies -573.693416 Eh
Sum of electronic and thermal Energies -573.681411 Eh
Sum of electronic and thermal Enthalpies -573.680467 Eh
Sum of electronic and thermal Free Energies -573.731724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5167 -1.2881 1.1555 5.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2278 -59.0929 -72.5418 9.3492 -3.8797 2.3458

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