GENERAL INFO

Title: 000137990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70566
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: -611.972858386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7716 4.2383 0.0001 4.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3696 -73.8375 -76.5483 -2.3219 -0.0017 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -611.972858826 Eh
Zero-point correction 0.176136 Eh
Thermal correction to Energy 0.188836 Eh
Thermal correction to Enthalpy 0.189780 Eh
Thermal correction to Gibbs Free Energy 0.136188 Eh
Sum of electronic and zero-point Energies -611.796723 Eh
Sum of electronic and thermal Energies -611.784023 Eh
Sum of electronic and thermal Enthalpies -611.783079 Eh
Sum of electronic and thermal Free Energies -611.836671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7587 -4.2436 -0.0001 4.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5729 -74.2740 -76.5484 2.6734 0.0019 -0.0023

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