GENERAL INFO

Title: 000025922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -707.647309762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6826 -3.3756 -2.4607 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6203 -86.6166 -89.6294 2.0493 7.1615 4.4082

JOB |

Energies

Energy Value Units
SCF Done: -707.647301445 Eh
Zero-point correction 0.242651 Eh
Thermal correction to Energy 0.258467 Eh
Thermal correction to Enthalpy 0.259411 Eh
Thermal correction to Gibbs Free Energy 0.197233 Eh
Sum of electronic and zero-point Energies -707.404650 Eh
Sum of electronic and thermal Energies -707.388835 Eh
Sum of electronic and thermal Enthalpies -707.387890 Eh
Sum of electronic and thermal Free Energies -707.450069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8155 -3.9431 -1.0829 4.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3825 -84.4976 -91.9242 4.6889 6.0777 2.5095

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