GENERAL INFO

Title: 000211170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.292904766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1264 2.7615 -0.1659 5.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4930 -78.8145 -88.6369 10.6326 2.9766 -0.2598

JOB |

Energies

Energy Value Units
SCF Done: -705.292907516 Eh
Zero-point correction 0.199685 Eh
Thermal correction to Energy 0.213173 Eh
Thermal correction to Enthalpy 0.214117 Eh
Thermal correction to Gibbs Free Energy 0.157782 Eh
Sum of electronic and zero-point Energies -705.093223 Eh
Sum of electronic and thermal Energies -705.079735 Eh
Sum of electronic and thermal Enthalpies -705.078791 Eh
Sum of electronic and thermal Free Energies -705.135126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1135 -2.7896 -0.0671 5.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6802 -78.7912 -88.7048 10.4653 -3.3425 0.1424

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