GENERAL INFO

Title: 000014121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9535
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: -651.177534959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8636 0.4973 1.0916 5.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1214 -73.5664 -85.4341 18.8572 -5.7175 2.4478

JOB |

Energies

Energy Value Units
SCF Done: -651.177552228 Eh
Zero-point correction 0.202201 Eh
Thermal correction to Energy 0.216769 Eh
Thermal correction to Enthalpy 0.217713 Eh
Thermal correction to Gibbs Free Energy 0.159567 Eh
Sum of electronic and zero-point Energies -650.975351 Eh
Sum of electronic and thermal Energies -650.960783 Eh
Sum of electronic and thermal Enthalpies -650.959839 Eh
Sum of electronic and thermal Free Energies -651.017985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9101 0.2525 0.9599 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4131 -71.6689 -85.9582 18.7939 -5.4940 2.3961

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