GENERAL INFO

Title: 000070782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46820
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: -575.058291654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4985 1.7708 -1.8731 2.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8138 -63.9382 -73.6877 -5.8416 -4.7123 0.4169

JOB |

Energies

Energy Value Units
SCF Done: -575.058266410 Eh
Zero-point correction 0.191226 Eh
Thermal correction to Energy 0.204486 Eh
Thermal correction to Enthalpy 0.205431 Eh
Thermal correction to Gibbs Free Energy 0.151341 Eh
Sum of electronic and zero-point Energies -574.867040 Eh
Sum of electronic and thermal Energies -574.853780 Eh
Sum of electronic and thermal Enthalpies -574.852836 Eh
Sum of electronic and thermal Free Energies -574.906925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 1.7805 1.8558 2.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1503 -64.7669 -74.8664 5.2601 -3.8686 -0.0719

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