GENERAL INFO

Title: 000173699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107528
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: -611.956122176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1331 2.7263 1.9262 3.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6962 -82.0727 -77.6779 1.4061 4.3997 2.3360

JOB |

Energies

Energy Value Units
SCF Done: -611.956176389 Eh
Zero-point correction 0.178179 Eh
Thermal correction to Energy 0.189379 Eh
Thermal correction to Enthalpy 0.190323 Eh
Thermal correction to Gibbs Free Energy 0.141017 Eh
Sum of electronic and zero-point Energies -611.777997 Eh
Sum of electronic and thermal Energies -611.766797 Eh
Sum of electronic and thermal Enthalpies -611.765853 Eh
Sum of electronic and thermal Free Energies -611.815160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 -2.8953 -1.7188 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5081 -81.6482 -77.7706 -0.3725 -4.4073 2.6642

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