GENERAL INFO

Title: 000220089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128402
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: -629.184369610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5579 -2.4779 -0.5449 6.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4708 -67.0997 -80.2359 -12.4688 -2.5110 -2.8820

JOB |

Energies

Energy Value Units
SCF Done: -629.184421931 Eh
Zero-point correction 0.188307 Eh
Thermal correction to Energy 0.201121 Eh
Thermal correction to Enthalpy 0.202065 Eh
Thermal correction to Gibbs Free Energy 0.149198 Eh
Sum of electronic and zero-point Energies -628.996115 Eh
Sum of electronic and thermal Energies -628.983301 Eh
Sum of electronic and thermal Enthalpies -628.982357 Eh
Sum of electronic and thermal Free Energies -629.035224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7098 2.0886 0.6034 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3865 -65.3686 -78.9449 -11.6056 2.5572 1.9793

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