GENERAL INFO

Title: 000118618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -572.709410468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 1.6534 -0.4585 2.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1618 -73.4759 -70.6445 -18.6762 5.8244 0.8347

JOB |

Energies

Energy Value Units
SCF Done: -572.709394147 Eh
Zero-point correction 0.147536 Eh
Thermal correction to Energy 0.158800 Eh
Thermal correction to Enthalpy 0.159744 Eh
Thermal correction to Gibbs Free Energy 0.108831 Eh
Sum of electronic and zero-point Energies -572.561858 Eh
Sum of electronic and thermal Energies -572.550594 Eh
Sum of electronic and thermal Enthalpies -572.549650 Eh
Sum of electronic and thermal Free Energies -572.600563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2574 1.6048 0.0229 2.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1806 -70.0556 -70.4264 -20.3291 0.0532 0.0025

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