GENERAL INFO

Title: 000023137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16269
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: -611.962262106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4914 -0.7530 -0.0187 0.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7928 -82.0599 -76.7382 -10.3906 -0.0631 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -611.962263063 Eh
Zero-point correction 0.175508 Eh
Thermal correction to Energy 0.187372 Eh
Thermal correction to Enthalpy 0.188317 Eh
Thermal correction to Gibbs Free Energy 0.134611 Eh
Sum of electronic and zero-point Energies -611.786755 Eh
Sum of electronic and thermal Energies -611.774891 Eh
Sum of electronic and thermal Enthalpies -611.773947 Eh
Sum of electronic and thermal Free Energies -611.827652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4985 0.7484 0.0188 0.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7543 -82.2490 -76.7383 9.9769 0.0518 -0.0232

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