GENERAL INFO

Title: 000298789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3
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: -535.841822944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5772 3.4760 -0.3951 5.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7571 -70.0753 -62.2897 12.5368 -1.3955 1.2586

JOB |

Energies

Energy Value Units
SCF Done: -535.841847645 Eh
Zero-point correction 0.167573 Eh
Thermal correction to Energy 0.176173 Eh
Thermal correction to Enthalpy 0.177117 Eh
Thermal correction to Gibbs Free Energy 0.133082 Eh
Sum of electronic and zero-point Energies -535.674274 Eh
Sum of electronic and thermal Energies -535.665675 Eh
Sum of electronic and thermal Enthalpies -535.664731 Eh
Sum of electronic and thermal Free Energies -535.708765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4380 -3.6730 0.0007 5.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9708 -71.1744 -62.1164 12.1106 0.0134 -0.0083

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