GENERAL INFO

Title: 000127534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66581
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: -707.720710983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5736 0.0018 2.3244 3.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1777 -101.2922 -89.1136 0.0064 -1.9205 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -707.720672619 Eh
Zero-point correction 0.245806 Eh
Thermal correction to Energy 0.258931 Eh
Thermal correction to Enthalpy 0.259875 Eh
Thermal correction to Gibbs Free Energy 0.207323 Eh
Sum of electronic and zero-point Energies -707.474866 Eh
Sum of electronic and thermal Energies -707.461741 Eh
Sum of electronic and thermal Enthalpies -707.460797 Eh
Sum of electronic and thermal Free Energies -707.513350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 0.0036 2.2187 3.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1010 -101.2920 -89.3850 0.0093 -1.4493 -0.0086

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