GENERAL INFO

Title: 000285183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178202
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: -667.247871967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8784 -0.1028 0.2932 7.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1642 -69.7527 -86.6624 5.7300 -2.6249 -1.8766

JOB |

Energies

Energy Value Units
SCF Done: -667.247920904 Eh
Zero-point correction 0.193327 Eh
Thermal correction to Energy 0.207105 Eh
Thermal correction to Enthalpy 0.208049 Eh
Thermal correction to Gibbs Free Energy 0.152487 Eh
Sum of electronic and zero-point Energies -667.054594 Eh
Sum of electronic and thermal Energies -667.040816 Eh
Sum of electronic and thermal Enthalpies -667.039872 Eh
Sum of electronic and thermal Free Energies -667.095434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8415 -0.8301 -0.0084 7.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5698 -70.8857 -86.9853 -4.9063 0.0660 0.0280

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