GENERAL INFO

Title: 000273174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170705
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: -610.781827093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5243 2.1868 -0.0002 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3888 -72.2864 -77.4520 -0.3580 -0.0022 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -610.781820972 Eh
Zero-point correction 0.155452 Eh
Thermal correction to Energy 0.166398 Eh
Thermal correction to Enthalpy 0.167342 Eh
Thermal correction to Gibbs Free Energy 0.118262 Eh
Sum of electronic and zero-point Energies -610.626369 Eh
Sum of electronic and thermal Energies -610.615423 Eh
Sum of electronic and thermal Enthalpies -610.614479 Eh
Sum of electronic and thermal Free Energies -610.663559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5024 2.2019 -0.0002 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3362 -71.9111 -77.4519 -0.6866 -0.0019 0.0013

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