GENERAL INFO

Title: 000245798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152153
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: -705.322859408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0281 -2.2387 0.0634 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3065 -88.5563 -91.1801 3.4667 -0.3130 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -705.322858744 Eh
Zero-point correction 0.198300 Eh
Thermal correction to Energy 0.211932 Eh
Thermal correction to Enthalpy 0.212876 Eh
Thermal correction to Gibbs Free Energy 0.156309 Eh
Sum of electronic and zero-point Energies -705.124559 Eh
Sum of electronic and thermal Energies -705.110927 Eh
Sum of electronic and thermal Enthalpies -705.109983 Eh
Sum of electronic and thermal Free Energies -705.166549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0108 2.2543 0.0634 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0828 -88.4210 -91.1790 3.8148 0.3437 -0.0127

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