GENERAL INFO

Title: 000289693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183192
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: -594.436278852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 1.7912 -0.8664 2.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5357 -81.9631 -75.0842 2.1872 1.1331 3.5550

JOB |

Energies

Energy Value Units
SCF Done: -594.436247655 Eh
Zero-point correction 0.234157 Eh
Thermal correction to Energy 0.247707 Eh
Thermal correction to Enthalpy 0.248651 Eh
Thermal correction to Gibbs Free Energy 0.191044 Eh
Sum of electronic and zero-point Energies -594.202090 Eh
Sum of electronic and thermal Energies -594.188541 Eh
Sum of electronic and thermal Enthalpies -594.187596 Eh
Sum of electronic and thermal Free Energies -594.245204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 0.5879 -1.7350 2.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4919 -74.7392 -81.9165 2.7349 -2.1561 3.0312

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