GENERAL INFO

Title: 000203375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 1
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: -562.124790078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6611 1.2972 1.0752 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8519 -86.4533 -81.2205 -4.1383 0.6216 0.4816

JOB |

Energies

Energy Value Units
SCF Done: -562.124833741 Eh
Zero-point correction 0.321161 Eh
Thermal correction to Energy 0.337818 Eh
Thermal correction to Enthalpy 0.338762 Eh
Thermal correction to Gibbs Free Energy 0.279509 Eh
Sum of electronic and zero-point Energies -561.803673 Eh
Sum of electronic and thermal Energies -561.787016 Eh
Sum of electronic and thermal Enthalpies -561.786072 Eh
Sum of electronic and thermal Free Energies -561.845325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7795 -1.1639 -1.0382 2.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7713 -85.5918 -81.1827 4.2422 -0.8739 0.5879

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