GENERAL INFO

Title: 000250421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156248
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: -649.989705641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9144 0.0254 -3.3777 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3479 -77.9295 -79.6051 14.3326 6.0195 -5.0235

JOB |

Energies

Energy Value Units
SCF Done: -649.989620101 Eh
Zero-point correction 0.185185 Eh
Thermal correction to Energy 0.195941 Eh
Thermal correction to Enthalpy 0.196885 Eh
Thermal correction to Gibbs Free Energy 0.148633 Eh
Sum of electronic and zero-point Energies -649.804435 Eh
Sum of electronic and thermal Energies -649.793679 Eh
Sum of electronic and thermal Enthalpies -649.792735 Eh
Sum of electronic and thermal Free Energies -649.840987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8767 -0.1279 3.3851 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2909 -75.7549 -79.8231 -12.4843 -6.6719 -4.6382

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