GENERAL INFO

Title: 000075563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48969
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: -611.972456279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2871 0.9767 -0.2489 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7111 -70.7242 -76.5447 -1.9161 0.2439 -0.4791

JOB |

Energies

Energy Value Units
SCF Done: -611.972473021 Eh
Zero-point correction 0.175150 Eh
Thermal correction to Energy 0.187982 Eh
Thermal correction to Enthalpy 0.188926 Eh
Thermal correction to Gibbs Free Energy 0.134419 Eh
Sum of electronic and zero-point Energies -611.797323 Eh
Sum of electronic and thermal Energies -611.784491 Eh
Sum of electronic and thermal Enthalpies -611.783547 Eh
Sum of electronic and thermal Free Energies -611.838054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1804 1.3844 0.0115 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3486 -69.9827 -76.5965 -1.7249 -0.1563 0.0651

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