GENERAL INFO

Title: 000083415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55400
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: -667.124472942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 -5.9809 -1.2527 6.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7371 -88.4353 -82.9704 4.0561 -1.0402 0.3290

JOB |

Energies

Energy Value Units
SCF Done: -667.124461288 Eh
Zero-point correction 0.191208 Eh
Thermal correction to Energy 0.204697 Eh
Thermal correction to Enthalpy 0.205641 Eh
Thermal correction to Gibbs Free Energy 0.149519 Eh
Sum of electronic and zero-point Energies -666.933253 Eh
Sum of electronic and thermal Energies -666.919764 Eh
Sum of electronic and thermal Enthalpies -666.918820 Eh
Sum of electronic and thermal Free Energies -666.974942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 -6.0014 0.8380 6.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0484 -85.3735 -83.9825 6.1568 -2.1951 1.8662

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