GENERAL INFO

Title: 000265985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.217109224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5386 0.2207 -1.4844 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6027 -74.7188 -83.2092 6.2753 -0.4290 4.5331

JOB |

Energies

Energy Value Units
SCF Done: -651.217116640 Eh
Zero-point correction 0.202878 Eh
Thermal correction to Energy 0.217136 Eh
Thermal correction to Enthalpy 0.218080 Eh
Thermal correction to Gibbs Free Energy 0.159714 Eh
Sum of electronic and zero-point Energies -651.014238 Eh
Sum of electronic and thermal Energies -650.999980 Eh
Sum of electronic and thermal Enthalpies -650.999036 Eh
Sum of electronic and thermal Free Energies -651.057403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5007 -0.5578 -1.4603 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1827 -76.7342 -82.0836 6.3722 -0.7947 -5.4332

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