GENERAL INFO

Title: 000222964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O3
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: -650.043706445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 -4.6707 -1.7850 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4173 -87.6869 -78.3052 0.5470 5.4124 -4.5422

JOB |

Energies

Energy Value Units
SCF Done: -650.043708313 Eh
Zero-point correction 0.184921 Eh
Thermal correction to Energy 0.196504 Eh
Thermal correction to Enthalpy 0.197448 Eh
Thermal correction to Gibbs Free Energy 0.146200 Eh
Sum of electronic and zero-point Energies -649.858787 Eh
Sum of electronic and thermal Energies -649.847205 Eh
Sum of electronic and thermal Enthalpies -649.846260 Eh
Sum of electronic and thermal Free Energies -649.897508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 -4.5878 1.9901 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3705 -87.3521 -78.7840 -0.2318 5.3140 4.8135

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