GENERAL INFO

Title: 000103446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 2
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: -596.894198810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3828 -1.1314 1.4266 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5307 -80.6657 -84.7226 -4.7840 2.8545 2.9587

JOB |

Energies

Energy Value Units
SCF Done: -596.894230441 Eh
Zero-point correction 0.277672 Eh
Thermal correction to Energy 0.292349 Eh
Thermal correction to Enthalpy 0.293294 Eh
Thermal correction to Gibbs Free Energy 0.237182 Eh
Sum of electronic and zero-point Energies -596.616559 Eh
Sum of electronic and thermal Energies -596.601881 Eh
Sum of electronic and thermal Enthalpies -596.600937 Eh
Sum of electronic and thermal Free Energies -596.657048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3061 1.2007 1.4421 2.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1368 -81.1285 -84.8920 -4.6145 -2.6243 -3.2610

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