GENERAL INFO

Title: 000246804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.355138811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 -2.3264 -0.0002 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0869 -91.9565 -87.6674 -7.6650 -0.0088 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -637.355138599 Eh
Zero-point correction 0.326886 Eh
Thermal correction to Energy 0.345181 Eh
Thermal correction to Enthalpy 0.346125 Eh
Thermal correction to Gibbs Free Energy 0.279515 Eh
Sum of electronic and zero-point Energies -637.028253 Eh
Sum of electronic and thermal Energies -637.009958 Eh
Sum of electronic and thermal Enthalpies -637.009014 Eh
Sum of electronic and thermal Free Energies -637.075623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1421 2.3270 0.0000 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1369 -91.8807 -87.6674 7.8205 0.0007 0.0008

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