GENERAL INFO

Title: 000291571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -628.005076060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3916 -4.0903 2.9416 5.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3651 -78.7567 -80.0110 -16.4428 -2.8329 0.7091

JOB |

Energies

Energy Value Units
SCF Done: -628.005060479 Eh
Zero-point correction 0.165672 Eh
Thermal correction to Energy 0.177625 Eh
Thermal correction to Enthalpy 0.178569 Eh
Thermal correction to Gibbs Free Energy 0.125393 Eh
Sum of electronic and zero-point Energies -627.839389 Eh
Sum of electronic and thermal Energies -627.827436 Eh
Sum of electronic and thermal Enthalpies -627.826491 Eh
Sum of electronic and thermal Free Energies -627.879667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0301 -4.9106 -1.4643 5.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1075 -81.3061 -80.3285 14.4742 -7.0348 0.7633

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