GENERAL INFO

Title: 000224826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130629
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: -572.683942000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3932 -3.6555 0.2045 6.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4563 -64.8119 -70.5029 12.1674 -0.4793 0.4065

JOB |

Energies

Energy Value Units
SCF Done: -572.683954656 Eh
Zero-point correction 0.149688 Eh
Thermal correction to Energy 0.159011 Eh
Thermal correction to Enthalpy 0.159955 Eh
Thermal correction to Gibbs Free Energy 0.114074 Eh
Sum of electronic and zero-point Energies -572.534267 Eh
Sum of electronic and thermal Energies -572.524944 Eh
Sum of electronic and thermal Enthalpies -572.524000 Eh
Sum of electronic and thermal Free Energies -572.569881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3067 -3.7855 0.0005 6.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4170 -65.6569 -70.4747 -12.3565 0.0005 0.0000

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