GENERAL INFO

Title: 000298852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188558
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: -596.910440277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7717 -0.7078 -2.5693 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6494 -79.4293 -82.7063 -0.4145 -10.2955 2.6412

JOB |

Energies

Energy Value Units
SCF Done: -596.910363622 Eh
Zero-point correction 0.279542 Eh
Thermal correction to Energy 0.294085 Eh
Thermal correction to Enthalpy 0.295029 Eh
Thermal correction to Gibbs Free Energy 0.238155 Eh
Sum of electronic and zero-point Energies -596.630822 Eh
Sum of electronic and thermal Energies -596.616279 Eh
Sum of electronic and thermal Enthalpies -596.615335 Eh
Sum of electronic and thermal Free Energies -596.672209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7693 -0.8838 2.5172 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0209 -78.5426 -84.0404 1.6197 -10.0522 -2.5264

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