GENERAL INFO

Title: 000095906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64734
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: -573.904128447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3677 0.4060 -0.8571 1.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4891 -70.9261 -68.4672 11.6102 -4.0878 0.3123

JOB |

Energies

Energy Value Units
SCF Done: -573.904117839 Eh
Zero-point correction 0.170368 Eh
Thermal correction to Energy 0.182356 Eh
Thermal correction to Enthalpy 0.183300 Eh
Thermal correction to Gibbs Free Energy 0.130630 Eh
Sum of electronic and zero-point Energies -573.733750 Eh
Sum of electronic and thermal Energies -573.721762 Eh
Sum of electronic and thermal Enthalpies -573.720818 Eh
Sum of electronic and thermal Free Energies -573.773488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 -0.8424 0.5321 1.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3461 -68.9048 -68.6464 -12.1824 -1.6561 -0.3051

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