GENERAL INFO

Title: 000138507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72056
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: -573.897657132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0587 -0.8543 0.2082 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2860 -71.1899 -72.1762 9.4305 -3.7248 -0.5738

JOB |

Energies

Energy Value Units
SCF Done: -573.897671182 Eh
Zero-point correction 0.170176 Eh
Thermal correction to Energy 0.182106 Eh
Thermal correction to Enthalpy 0.183050 Eh
Thermal correction to Gibbs Free Energy 0.130880 Eh
Sum of electronic and zero-point Energies -573.727495 Eh
Sum of electronic and thermal Energies -573.715566 Eh
Sum of electronic and thermal Enthalpies -573.714621 Eh
Sum of electronic and thermal Free Energies -573.766791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1222 -0.7110 0.0100 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7520 -69.1448 -72.4384 -11.3879 -0.0851 -0.0830

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