GENERAL INFO

Title: 000072871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.979422531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3982 -1.6420 0.0606 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8450 -82.2319 -76.9733 2.2147 0.0973 -0.1619

JOB |

Energies

Energy Value Units
SCF Done: -611.979421757 Eh
Zero-point correction 0.177027 Eh
Thermal correction to Energy 0.188281 Eh
Thermal correction to Enthalpy 0.189225 Eh
Thermal correction to Gibbs Free Energy 0.138351 Eh
Sum of electronic and zero-point Energies -611.802395 Eh
Sum of electronic and thermal Energies -611.791141 Eh
Sum of electronic and thermal Enthalpies -611.790197 Eh
Sum of electronic and thermal Free Energies -611.841071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 1.6331 0.0548 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3512 -82.2720 -76.9743 2.3188 -0.0914 0.1843

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