GENERAL INFO

Title: 000237718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144281
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: -629.202962416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 -0.2324 -1.4383 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1022 -67.4253 -79.0467 -0.1984 1.3470 -0.7223

JOB |

Energies

Energy Value Units
SCF Done: -629.202926668 Eh
Zero-point correction 0.188580 Eh
Thermal correction to Energy 0.200930 Eh
Thermal correction to Enthalpy 0.201874 Eh
Thermal correction to Gibbs Free Energy 0.149302 Eh
Sum of electronic and zero-point Energies -629.014347 Eh
Sum of electronic and thermal Energies -629.001997 Eh
Sum of electronic and thermal Enthalpies -629.001053 Eh
Sum of electronic and thermal Free Energies -629.053625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6194 0.3273 1.5446 3.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7937 -67.6867 -78.6379 0.1020 -0.7095 -1.8150

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