GENERAL INFO

Title: 000042463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31840
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: -705.201329696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9432 0.8883 -0.0011 3.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9654 -80.3263 -93.0254 8.9294 0.0017 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -705.201337151 Eh
Zero-point correction 0.197543 Eh
Thermal correction to Energy 0.209380 Eh
Thermal correction to Enthalpy 0.210324 Eh
Thermal correction to Gibbs Free Energy 0.160194 Eh
Sum of electronic and zero-point Energies -705.003794 Eh
Sum of electronic and thermal Energies -704.991958 Eh
Sum of electronic and thermal Enthalpies -704.991013 Eh
Sum of electronic and thermal Free Energies -705.041143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9260 0.9435 0.0011 3.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9170 -80.7548 -93.0255 -9.1473 0.0021 -0.0073

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