GENERAL INFO

Title: 000010322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.613609638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 0.8212 0.4846 2.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1938 -64.3246 -65.9264 -2.8900 -4.7486 -0.3625

JOB |

Energies

Energy Value Units
SCF Done: -534.613606703 Eh
Zero-point correction 0.143794 Eh
Thermal correction to Energy 0.153545 Eh
Thermal correction to Enthalpy 0.154489 Eh
Thermal correction to Gibbs Free Energy 0.107248 Eh
Sum of electronic and zero-point Energies -534.469813 Eh
Sum of electronic and thermal Energies -534.460062 Eh
Sum of electronic and thermal Enthalpies -534.459118 Eh
Sum of electronic and thermal Free Energies -534.506359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 1.0054 0.2629 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6031 -63.8140 -66.0480 -5.0740 -3.2410 -0.5913

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