GENERAL INFO

Title: 000249913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.441062474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4813 -2.4596 -2.7055 5.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9941 -82.3900 -80.6264 7.4985 -0.0954 6.4251

JOB |

Energies

Energy Value Units
SCF Done: -668.441065030 Eh
Zero-point correction 0.217010 Eh
Thermal correction to Energy 0.231065 Eh
Thermal correction to Enthalpy 0.232009 Eh
Thermal correction to Gibbs Free Energy 0.174870 Eh
Sum of electronic and zero-point Energies -668.224055 Eh
Sum of electronic and thermal Energies -668.210000 Eh
Sum of electronic and thermal Enthalpies -668.209056 Eh
Sum of electronic and thermal Free Energies -668.266195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2374 3.9312 -0.2090 5.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2201 -73.8413 -86.0487 6.7741 5.6162 -1.3938

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