GENERAL INFO

Title: 000225441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.306901814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1907 -0.9994 0.1290 1.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6060 -69.1647 -77.8334 8.3975 -4.5117 -2.8551

JOB |

Energies

Energy Value Units
SCF Done: -593.306933268 Eh
Zero-point correction 0.211217 Eh
Thermal correction to Energy 0.224866 Eh
Thermal correction to Enthalpy 0.225810 Eh
Thermal correction to Gibbs Free Energy 0.167506 Eh
Sum of electronic and zero-point Energies -593.095716 Eh
Sum of electronic and thermal Energies -593.082067 Eh
Sum of electronic and thermal Enthalpies -593.081123 Eh
Sum of electronic and thermal Free Energies -593.139427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1031 -1.0923 -0.1509 1.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3459 -71.0639 -76.9433 -8.4182 -5.3183 3.3668

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