GENERAL INFO

Title: 000183988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -629.208560676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 -1.4513 0.1779 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4909 -70.0564 -79.8227 -0.7925 0.0123 -0.7277

JOB |

Energies

Energy Value Units
SCF Done: -629.208585444 Eh
Zero-point correction 0.187902 Eh
Thermal correction to Energy 0.200794 Eh
Thermal correction to Enthalpy 0.201739 Eh
Thermal correction to Gibbs Free Energy 0.146452 Eh
Sum of electronic and zero-point Energies -629.020684 Eh
Sum of electronic and thermal Energies -629.007791 Eh
Sum of electronic and thermal Enthalpies -629.006847 Eh
Sum of electronic and thermal Free Energies -629.062134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5233 -1.6435 -0.1487 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2040 -69.6227 -79.8154 -1.1868 -0.9448 0.2027

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