GENERAL INFO

Title: 000068512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43437
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: -534.678158998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3088 -2.7987 -0.0001 4.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6627 -67.7643 -66.3213 -4.4450 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -534.678156252 Eh
Zero-point correction 0.142928 Eh
Thermal correction to Energy 0.153217 Eh
Thermal correction to Enthalpy 0.154161 Eh
Thermal correction to Gibbs Free Energy 0.107219 Eh
Sum of electronic and zero-point Energies -534.535228 Eh
Sum of electronic and thermal Energies -534.524939 Eh
Sum of electronic and thermal Enthalpies -534.523995 Eh
Sum of electronic and thermal Free Energies -534.570937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2768 -2.8362 0.0001 4.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6945 -67.8945 -66.3214 4.2781 0.0000 -0.0006

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