GENERAL INFO

Title: 000249004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.858599800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3020 1.4139 -0.0078 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8952 -82.6201 -82.1068 -4.8634 0.6795 2.8016

JOB |

Energies

Energy Value Units
SCF Done: -596.858610046 Eh
Zero-point correction 0.279813 Eh
Thermal correction to Energy 0.294388 Eh
Thermal correction to Enthalpy 0.295332 Eh
Thermal correction to Gibbs Free Energy 0.235962 Eh
Sum of electronic and zero-point Energies -596.578797 Eh
Sum of electronic and thermal Energies -596.564222 Eh
Sum of electronic and thermal Enthalpies -596.563278 Eh
Sum of electronic and thermal Free Energies -596.622648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 1.3977 -0.1809 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1151 -81.8059 -82.6944 -4.9359 2.0198 2.5219

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