GENERAL INFO

Title: 000024117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -651.167661191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1970 -2.5802 -1.0505 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5040 -83.4446 -81.5755 -3.1715 -2.7325 1.2322

JOB |

Energies

Energy Value Units
SCF Done: -651.167669948 Eh
Zero-point correction 0.203746 Eh
Thermal correction to Energy 0.217525 Eh
Thermal correction to Enthalpy 0.218469 Eh
Thermal correction to Gibbs Free Energy 0.159882 Eh
Sum of electronic and zero-point Energies -650.963924 Eh
Sum of electronic and thermal Energies -650.950145 Eh
Sum of electronic and thermal Enthalpies -650.949201 Eh
Sum of electronic and thermal Free Energies -651.007788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 -2.7729 -0.2999 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8384 -82.9229 -82.4478 -3.4389 -1.1694 1.2815

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