GENERAL INFO

Title: 000100245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -650.016505689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 -3.2344 -2.1945 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9230 -80.7731 -82.7385 1.2725 -3.9893 -0.5187

JOB |

Energies

Energy Value Units
SCF Done: -650.016490581 Eh
Zero-point correction 0.181494 Eh
Thermal correction to Energy 0.194632 Eh
Thermal correction to Enthalpy 0.195576 Eh
Thermal correction to Gibbs Free Energy 0.140946 Eh
Sum of electronic and zero-point Energies -649.834997 Eh
Sum of electronic and thermal Energies -649.821859 Eh
Sum of electronic and thermal Enthalpies -649.820915 Eh
Sum of electronic and thermal Free Energies -649.875545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6389 -3.8856 0.3476 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4738 -81.3803 -82.3626 0.6932 -3.7998 1.4983

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