GENERAL INFO

Title: 000222197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.238398472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 0.4416 1.9507 2.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1946 -84.4701 -87.2985 10.7828 4.5565 -2.3719

JOB |

Energies

Energy Value Units
SCF Done: -667.238367070 Eh
Zero-point correction 0.192422 Eh
Thermal correction to Energy 0.205252 Eh
Thermal correction to Enthalpy 0.206196 Eh
Thermal correction to Gibbs Free Energy 0.151245 Eh
Sum of electronic and zero-point Energies -667.045945 Eh
Sum of electronic and thermal Energies -667.033115 Eh
Sum of electronic and thermal Enthalpies -667.032171 Eh
Sum of electronic and thermal Free Energies -667.087122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 -0.0116 -1.9938 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5510 -83.9421 -87.8330 -9.2742 -6.4406 -1.8999

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