GENERAL INFO

Title: 000114586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90096
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: -496.593372891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8729 -0.0622 -2.0333 3.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4041 -52.5651 -59.9171 5.6214 -1.6576 -2.2962

JOB |

Energies

Energy Value Units
SCF Done: -496.593352638 Eh
Zero-point correction 0.137421 Eh
Thermal correction to Energy 0.146768 Eh
Thermal correction to Enthalpy 0.147713 Eh
Thermal correction to Gibbs Free Energy 0.102192 Eh
Sum of electronic and zero-point Energies -496.455931 Eh
Sum of electronic and thermal Energies -496.446584 Eh
Sum of electronic and thermal Enthalpies -496.445640 Eh
Sum of electronic and thermal Free Energies -496.491160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7904 0.3660 2.1151 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4926 -55.0076 -58.8651 -6.1290 3.9094 -3.0869

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