GENERAL INFO

Title: 000081835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -535.822496881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 -0.2581 0.1342 0.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2477 -55.6580 -71.6147 -5.7716 4.3578 4.3332

JOB |

Energies

Energy Value Units
SCF Done: -535.822525537 Eh
Zero-point correction 0.165096 Eh
Thermal correction to Energy 0.176347 Eh
Thermal correction to Enthalpy 0.177292 Eh
Thermal correction to Gibbs Free Energy 0.128167 Eh
Sum of electronic and zero-point Energies -535.657430 Eh
Sum of electronic and thermal Energies -535.646178 Eh
Sum of electronic and thermal Enthalpies -535.645234 Eh
Sum of electronic and thermal Free Energies -535.694358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3145 0.3490 -0.1707 0.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7466 -57.2325 -72.5087 1.7449 -2.2788 4.3121

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