GENERAL INFO

Title: 000223263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131944
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: -668.474987303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2326 1.3210 0.9806 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7621 -91.1160 -82.2000 -0.1937 2.5294 -0.2148

JOB |

Energies

Energy Value Units
SCF Done: -668.474958679 Eh
Zero-point correction 0.215849 Eh
Thermal correction to Energy 0.229877 Eh
Thermal correction to Enthalpy 0.230821 Eh
Thermal correction to Gibbs Free Energy 0.173616 Eh
Sum of electronic and zero-point Energies -668.259109 Eh
Sum of electronic and thermal Energies -668.245081 Eh
Sum of electronic and thermal Enthalpies -668.244137 Eh
Sum of electronic and thermal Free Energies -668.301342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2067 -1.4267 -0.9907 6.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7194 -90.9894 -82.1358 -0.1081 -2.6215 0.8349

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