GENERAL INFO

Title: 000242457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3
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: -575.087489575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1867 3.6317 1.9680 4.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0695 -74.1287 -69.9080 8.3704 4.6029 2.5031

JOB |

Energies

Energy Value Units
SCF Done: -575.087490917 Eh
Zero-point correction 0.193270 Eh
Thermal correction to Energy 0.204779 Eh
Thermal correction to Enthalpy 0.205723 Eh
Thermal correction to Gibbs Free Energy 0.154838 Eh
Sum of electronic and zero-point Energies -574.894221 Eh
Sum of electronic and thermal Energies -574.882712 Eh
Sum of electronic and thermal Enthalpies -574.881768 Eh
Sum of electronic and thermal Free Energies -574.932653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0795 4.1486 -0.3001 4.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9240 -70.8959 -72.4599 -9.3804 0.1556 -2.8176

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