GENERAL INFO

Title: 000116526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -667.146883567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9303 -3.0992 -1.0524 7.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6699 -80.1804 -81.9952 -11.8407 -1.5524 -1.2974

JOB |

Energies

Energy Value Units
SCF Done: -667.146847948 Eh
Zero-point correction 0.190839 Eh
Thermal correction to Energy 0.204472 Eh
Thermal correction to Enthalpy 0.205416 Eh
Thermal correction to Gibbs Free Energy 0.150000 Eh
Sum of electronic and zero-point Energies -666.956009 Eh
Sum of electronic and thermal Energies -666.942376 Eh
Sum of electronic and thermal Enthalpies -666.941432 Eh
Sum of electronic and thermal Free Energies -666.996848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7747 3.5740 0.2829 7.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8046 -81.7167 -81.4049 -11.9546 -2.8814 0.4892

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