GENERAL INFO

Title: 000066330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39510
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: -611.933188844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1869 1.5892 0.5514 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1292 -75.6180 -76.0040 5.1775 5.5983 0.6511

JOB |

Energies

Energy Value Units
SCF Done: -611.933198283 Eh
Zero-point correction 0.175801 Eh
Thermal correction to Energy 0.188200 Eh
Thermal correction to Enthalpy 0.189144 Eh
Thermal correction to Gibbs Free Energy 0.135281 Eh
Sum of electronic and zero-point Energies -611.757397 Eh
Sum of electronic and thermal Energies -611.744998 Eh
Sum of electronic and thermal Enthalpies -611.744054 Eh
Sum of electronic and thermal Free Energies -611.797918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2140 -1.6462 0.0104 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7530 -74.9032 -76.5583 6.9617 -2.5598 -0.3333

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