GENERAL INFO

Title: 000206126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2
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: -594.479956441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0575 0.5148 2.4600 3.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2023 -70.5792 -80.1448 -3.6811 -9.1278 -0.8835

JOB |

Energies

Energy Value Units
SCF Done: -594.479954880 Eh
Zero-point correction 0.233935 Eh
Thermal correction to Energy 0.247862 Eh
Thermal correction to Enthalpy 0.248806 Eh
Thermal correction to Gibbs Free Energy 0.191918 Eh
Sum of electronic and zero-point Energies -594.246020 Eh
Sum of electronic and thermal Energies -594.232093 Eh
Sum of electronic and thermal Enthalpies -594.231149 Eh
Sum of electronic and thermal Free Energies -594.288037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0764 0.2867 2.4812 3.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7460 -70.9677 -80.0042 -0.7159 9.2937 -1.9326

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