GENERAL INFO

Title: 000186278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110550
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: -650.053869257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3826 -0.2059 0.1367 8.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3625 -84.2839 -80.5210 0.8960 -0.4359 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -650.053869235 Eh
Zero-point correction 0.181674 Eh
Thermal correction to Energy 0.194668 Eh
Thermal correction to Enthalpy 0.195612 Eh
Thermal correction to Gibbs Free Energy 0.142471 Eh
Sum of electronic and zero-point Energies -649.872195 Eh
Sum of electronic and thermal Energies -649.859201 Eh
Sum of electronic and thermal Enthalpies -649.858257 Eh
Sum of electronic and thermal Free Energies -649.911398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3838 0.2016 0.0139 8.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4598 -84.2945 -80.5086 -1.1414 0.1306 -0.0413

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