GENERAL INFO

Title: 000070329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47184
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: -573.902330226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5711 -2.6587 0.3051 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3643 -70.2987 -72.6062 -8.4565 1.2875 -0.1407

JOB |

Energies

Energy Value Units
SCF Done: -573.902324588 Eh
Zero-point correction 0.170395 Eh
Thermal correction to Energy 0.182214 Eh
Thermal correction to Enthalpy 0.183159 Eh
Thermal correction to Gibbs Free Energy 0.130491 Eh
Sum of electronic and zero-point Energies -573.731929 Eh
Sum of electronic and thermal Energies -573.720110 Eh
Sum of electronic and thermal Enthalpies -573.719166 Eh
Sum of electronic and thermal Free Energies -573.771833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5528 -2.6798 0.0193 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1473 -70.5176 -72.6129 -8.2187 0.0155 0.0477

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