GENERAL INFO

Title: 000243542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147604
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: -649.979991979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8676 -4.5298 -3.0199 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5156 -90.3314 -80.6347 -8.5570 10.4649 4.7388

JOB |

Energies

Energy Value Units
SCF Done: -649.980058796 Eh
Zero-point correction 0.185733 Eh
Thermal correction to Energy 0.196355 Eh
Thermal correction to Enthalpy 0.197300 Eh
Thermal correction to Gibbs Free Energy 0.149605 Eh
Sum of electronic and zero-point Energies -649.794326 Eh
Sum of electronic and thermal Energies -649.783703 Eh
Sum of electronic and thermal Enthalpies -649.782759 Eh
Sum of electronic and thermal Free Energies -649.830453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 -4.1526 3.5002 5.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7799 -91.4945 -79.5051 9.6132 9.4831 -3.2605

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