GENERAL INFO

Title: 000249727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153117
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: -535.841539297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4836 -0.0396 -0.7038 0.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4433 -60.3137 -68.2753 2.5270 0.6447 -1.1114

JOB |

Energies

Energy Value Units
SCF Done: -535.841528529 Eh
Zero-point correction 0.165257 Eh
Thermal correction to Energy 0.176243 Eh
Thermal correction to Enthalpy 0.177187 Eh
Thermal correction to Gibbs Free Energy 0.126278 Eh
Sum of electronic and zero-point Energies -535.676272 Eh
Sum of electronic and thermal Energies -535.665286 Eh
Sum of electronic and thermal Enthalpies -535.664341 Eh
Sum of electronic and thermal Free Energies -535.715250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 0.2943 0.6483 0.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0231 -61.2161 -66.8530 -2.8317 0.0989 -3.2883

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