GENERAL INFO

Title: 000284155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.792335507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6224 5.1485 0.2494 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7966 -76.2490 -74.9103 -2.1341 -0.6798 0.5890

JOB |

Energies

Energy Value Units
SCF Done: -610.792324850 Eh
Zero-point correction 0.155352 Eh
Thermal correction to Energy 0.166323 Eh
Thermal correction to Enthalpy 0.167267 Eh
Thermal correction to Gibbs Free Energy 0.118349 Eh
Sum of electronic and zero-point Energies -610.636972 Eh
Sum of electronic and thermal Energies -610.626002 Eh
Sum of electronic and thermal Enthalpies -610.625058 Eh
Sum of electronic and thermal Free Energies -610.673976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4350 5.3157 -0.0965 6.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3302 -75.9252 -74.9277 2.5273 -0.5049 -0.7576

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