GENERAL INFO

Title: 000232526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.174400888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 6.3508 0.9704 6.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9572 -81.2492 -79.4190 0.1202 -0.3545 0.2722

JOB |

Energies

Energy Value Units
SCF Done: -629.174369504 Eh
Zero-point correction 0.187983 Eh
Thermal correction to Energy 0.200753 Eh
Thermal correction to Enthalpy 0.201697 Eh
Thermal correction to Gibbs Free Energy 0.148845 Eh
Sum of electronic and zero-point Energies -628.986386 Eh
Sum of electronic and thermal Energies -628.973616 Eh
Sum of electronic and thermal Enthalpies -628.972672 Eh
Sum of electronic and thermal Free Energies -629.025525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3713 -6.3450 -0.0039 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1456 -80.2368 -79.5449 -1.9743 0.0062 -0.0208

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