GENERAL INFO

Title: 000214692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.679519476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1328 1.8687 -2.1687 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9153 -66.2958 -76.3430 0.3842 6.2175 -2.6541

JOB |

Energies

Energy Value Units
SCF Done: -572.679491402 Eh
Zero-point correction 0.147480 Eh
Thermal correction to Energy 0.158590 Eh
Thermal correction to Enthalpy 0.159535 Eh
Thermal correction to Gibbs Free Energy 0.109826 Eh
Sum of electronic and zero-point Energies -572.532011 Eh
Sum of electronic and thermal Energies -572.520901 Eh
Sum of electronic and thermal Enthalpies -572.519957 Eh
Sum of electronic and thermal Free Energies -572.569665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3719 -2.0741 -1.5280 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3829 -65.8133 -76.1516 -2.4596 -5.8959 0.5788

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