GENERAL INFO

Title: 000235660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137148
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: -596.800673364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1225 0.5318 -0.9185 1.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6891 -83.5433 -81.6986 2.2176 -2.8852 -0.1594

JOB |

Energies

Energy Value Units
SCF Done: -596.800671063 Eh
Zero-point correction 0.274659 Eh
Thermal correction to Energy 0.290803 Eh
Thermal correction to Enthalpy 0.291748 Eh
Thermal correction to Gibbs Free Energy 0.229776 Eh
Sum of electronic and zero-point Energies -596.526012 Eh
Sum of electronic and thermal Energies -596.509868 Eh
Sum of electronic and thermal Enthalpies -596.508923 Eh
Sum of electronic and thermal Free Energies -596.570895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 0.5003 -0.9290 1.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3355 -83.8138 -81.5704 1.4941 -3.0183 0.0668

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