GENERAL INFO

Title: 000055158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -705.285739869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 3.7020 -2.0399 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2722 -72.4268 -90.5881 16.4595 0.4737 -3.8062

JOB |

Energies

Energy Value Units
SCF Done: -705.285751479 Eh
Zero-point correction 0.200014 Eh
Thermal correction to Energy 0.213784 Eh
Thermal correction to Enthalpy 0.214728 Eh
Thermal correction to Gibbs Free Energy 0.158801 Eh
Sum of electronic and zero-point Energies -705.085737 Eh
Sum of electronic and thermal Energies -705.071968 Eh
Sum of electronic and thermal Enthalpies -705.071023 Eh
Sum of electronic and thermal Free Energies -705.126951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 -3.8165 1.8454 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2156 -73.6792 -91.2732 -17.2324 -1.1647 -2.0592

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