GENERAL INFO

Title: 000114914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93991
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: -496.593368426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8220 0.0768 2.1104 3.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2338 -52.6407 -59.9716 5.6901 -1.8570 -2.2166

JOB |

Energies

Energy Value Units
SCF Done: -496.593352807 Eh
Zero-point correction 0.137416 Eh
Thermal correction to Energy 0.146761 Eh
Thermal correction to Enthalpy 0.147706 Eh
Thermal correction to Gibbs Free Energy 0.102189 Eh
Sum of electronic and zero-point Energies -496.455937 Eh
Sum of electronic and thermal Energies -496.446591 Eh
Sum of electronic and thermal Enthalpies -496.445647 Eh
Sum of electronic and thermal Free Energies -496.491163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7896 0.3733 2.1223 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4659 -55.0124 -58.8595 6.1174 -3.9485 -3.0774

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