GENERAL INFO

Title: 000239799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O3
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: -496.612469999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -6.3767 -1.3721 6.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3938 -62.9440 -54.0738 0.0028 -0.0037 -1.8588

JOB |

Energies

Energy Value Units
SCF Done: -496.612467563 Eh
Zero-point correction 0.140307 Eh
Thermal correction to Energy 0.148456 Eh
Thermal correction to Enthalpy 0.149401 Eh
Thermal correction to Gibbs Free Energy 0.106895 Eh
Sum of electronic and zero-point Energies -496.472160 Eh
Sum of electronic and thermal Energies -496.464011 Eh
Sum of electronic and thermal Enthalpies -496.463067 Eh
Sum of electronic and thermal Free Energies -496.505573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.3715 1.3963 6.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3938 -63.3295 -54.0710 0.0001 0.0000 -1.8973

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