GENERAL INFO

Title: 000100689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81332
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: -573.876416290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 -0.3521 0.1126 0.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7619 -75.8493 -70.0022 12.7999 0.3136 -0.0676

JOB |

Energies

Energy Value Units
SCF Done: -573.876416136 Eh
Zero-point correction 0.168726 Eh
Thermal correction to Energy 0.180233 Eh
Thermal correction to Enthalpy 0.181178 Eh
Thermal correction to Gibbs Free Energy 0.128335 Eh
Sum of electronic and zero-point Energies -573.707690 Eh
Sum of electronic and thermal Energies -573.696183 Eh
Sum of electronic and thermal Enthalpies -573.695239 Eh
Sum of electronic and thermal Free Energies -573.748082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -0.3537 0.1114 0.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5060 -76.1245 -70.0061 12.7014 0.2791 -0.1517

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