GENERAL INFO

Title: 000017203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -575.069816853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1886 2.0501 3.0075 3.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1785 -63.5196 -76.1577 -3.1304 -3.3689 0.4902

JOB |

Energies

Energy Value Units
SCF Done: -575.069825937 Eh
Zero-point correction 0.191739 Eh
Thermal correction to Energy 0.204553 Eh
Thermal correction to Enthalpy 0.205497 Eh
Thermal correction to Gibbs Free Energy 0.152363 Eh
Sum of electronic and zero-point Energies -574.878087 Eh
Sum of electronic and thermal Energies -574.865273 Eh
Sum of electronic and thermal Enthalpies -574.864329 Eh
Sum of electronic and thermal Free Energies -574.917463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2476 2.8778 2.1960 3.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5159 -63.4798 -75.7441 -4.3430 -2.1641 -3.5790

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