GENERAL INFO

Title: 000236743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136157
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: -593.324268387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7157 0.7067 -0.0796 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8113 -75.5137 -80.7858 -5.7188 1.4966 -0.5060

JOB |

Energies

Energy Value Units
SCF Done: -593.324274659 Eh
Zero-point correction 0.211469 Eh
Thermal correction to Energy 0.224845 Eh
Thermal correction to Enthalpy 0.225789 Eh
Thermal correction to Gibbs Free Energy 0.171299 Eh
Sum of electronic and zero-point Energies -593.112806 Eh
Sum of electronic and thermal Energies -593.099430 Eh
Sum of electronic and thermal Enthalpies -593.098485 Eh
Sum of electronic and thermal Free Energies -593.152976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7068 0.6964 0.2257 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4177 -75.5408 -80.8644 5.6729 -0.0630 0.3569

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