GENERAL INFO

Title: 000236412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136410
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: -651.088283646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0319 -0.7016 -1.8013 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0973 -76.6325 -80.8133 12.9563 1.9292 -3.7778

JOB |

Energies

Energy Value Units
SCF Done: -651.088272395 Eh
Zero-point correction 0.201079 Eh
Thermal correction to Energy 0.215894 Eh
Thermal correction to Enthalpy 0.216839 Eh
Thermal correction to Gibbs Free Energy 0.158608 Eh
Sum of electronic and zero-point Energies -650.887194 Eh
Sum of electronic and thermal Energies -650.872378 Eh
Sum of electronic and thermal Enthalpies -650.871434 Eh
Sum of electronic and thermal Free Energies -650.929665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0925 -0.6805 1.7033 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4447 -75.5090 -81.6394 -12.8137 2.3260 3.9860

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