GENERAL INFO

Title: 000032830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19307
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: -651.214729275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4260 -1.8237 -0.0272 1.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8356 -82.0228 -83.1166 6.1601 0.7012 0.2524

JOB |

Energies

Energy Value Units
SCF Done: -651.214736928 Eh
Zero-point correction 0.206293 Eh
Thermal correction to Energy 0.218923 Eh
Thermal correction to Enthalpy 0.219867 Eh
Thermal correction to Gibbs Free Energy 0.165737 Eh
Sum of electronic and zero-point Energies -651.008444 Eh
Sum of electronic and thermal Energies -650.995814 Eh
Sum of electronic and thermal Enthalpies -650.994870 Eh
Sum of electronic and thermal Free Energies -651.049000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4623 1.8144 0.0488 1.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6748 -82.1068 -83.1222 -5.6490 -0.5738 0.2650

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