GENERAL INFO

Title: 000007118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3066
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: -575.048419351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 -0.9548 -0.4520 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5870 -68.9788 -72.9289 -4.5541 -1.5875 3.4380

JOB |

Energies

Energy Value Units
SCF Done: -575.048371731 Eh
Zero-point correction 0.191804 Eh
Thermal correction to Energy 0.204803 Eh
Thermal correction to Enthalpy 0.205747 Eh
Thermal correction to Gibbs Free Energy 0.151910 Eh
Sum of electronic and zero-point Energies -574.856568 Eh
Sum of electronic and thermal Energies -574.843568 Eh
Sum of electronic and thermal Enthalpies -574.842624 Eh
Sum of electronic and thermal Free Energies -574.896462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4370 -0.9638 0.3873 1.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6868 -68.9440 -72.8353 5.1595 -0.0009 -3.2342

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