GENERAL INFO

Title: 000133510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68316
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: -629.148909356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5794 2.3664 0.0265 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7649 -87.9969 -76.8034 -6.2569 -1.0626 -0.4417

JOB |

Energies

Energy Value Units
SCF Done: -629.148911948 Eh
Zero-point correction 0.184555 Eh
Thermal correction to Energy 0.198256 Eh
Thermal correction to Enthalpy 0.199200 Eh
Thermal correction to Gibbs Free Energy 0.142976 Eh
Sum of electronic and zero-point Energies -628.964357 Eh
Sum of electronic and thermal Energies -628.950656 Eh
Sum of electronic and thermal Enthalpies -628.949712 Eh
Sum of electronic and thermal Free Energies -629.005936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5807 -2.3652 -0.0025 3.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0711 -87.9878 -76.8056 6.4355 -0.0207 -0.0283

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