GENERAL INFO

Title: 000071648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.578653054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7442 2.7678 -0.0001 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5892 -59.5585 -62.2036 7.0362 -0.0014 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -496.578659183 Eh
Zero-point correction 0.137044 Eh
Thermal correction to Energy 0.146617 Eh
Thermal correction to Enthalpy 0.147562 Eh
Thermal correction to Gibbs Free Energy 0.102820 Eh
Sum of electronic and zero-point Energies -496.441615 Eh
Sum of electronic and thermal Energies -496.432042 Eh
Sum of electronic and thermal Enthalpies -496.431098 Eh
Sum of electronic and thermal Free Energies -496.475839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7086 2.7899 0.0001 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9305 -59.6369 -62.2037 -7.0417 -0.0013 0.0000

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