GENERAL INFO

Title: 000297882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188827
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: -650.029071469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7967 0.1837 -0.4929 6.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2840 -90.7380 -75.1707 0.4727 -1.1279 -7.8289

JOB |

Energies

Energy Value Units
SCF Done: -650.029059408 Eh
Zero-point correction 0.183858 Eh
Thermal correction to Energy 0.195743 Eh
Thermal correction to Enthalpy 0.196687 Eh
Thermal correction to Gibbs Free Energy 0.144096 Eh
Sum of electronic and zero-point Energies -649.845202 Eh
Sum of electronic and thermal Energies -649.833316 Eh
Sum of electronic and thermal Enthalpies -649.832372 Eh
Sum of electronic and thermal Free Energies -649.884964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7927 -0.0016 0.5768 6.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2912 -93.9944 -71.9563 0.0225 -1.5309 -0.0159

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