GENERAL INFO

Title: 000016871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -648.803729705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1809 -3.1053 0.6086 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8898 -91.4171 -81.7492 -2.4285 -1.0487 1.5475

JOB |

Energies

Energy Value Units
SCF Done: -648.803688868 Eh
Zero-point correction 0.160992 Eh
Thermal correction to Energy 0.172667 Eh
Thermal correction to Enthalpy 0.173611 Eh
Thermal correction to Gibbs Free Energy 0.122654 Eh
Sum of electronic and zero-point Energies -648.642696 Eh
Sum of electronic and thermal Energies -648.631022 Eh
Sum of electronic and thermal Enthalpies -648.630078 Eh
Sum of electronic and thermal Free Energies -648.681035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 -3.1684 0.0197 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3414 -90.5137 -81.6331 -4.8482 -0.0319 -0.0245

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