GENERAL INFO

Title: 000089723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.656089717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7597 -0.5485 0.2311 0.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9752 -72.8532 -76.5173 -0.1586 -0.1704 -0.5394

JOB |

Energies

Energy Value Units
SCF Done: -521.656066807 Eh
Zero-point correction 0.269728 Eh
Thermal correction to Energy 0.285317 Eh
Thermal correction to Enthalpy 0.286261 Eh
Thermal correction to Gibbs Free Energy 0.225197 Eh
Sum of electronic and zero-point Energies -521.386339 Eh
Sum of electronic and thermal Energies -521.370750 Eh
Sum of electronic and thermal Enthalpies -521.369806 Eh
Sum of electronic and thermal Free Energies -521.430870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 -0.5794 0.2395 0.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9151 -72.8943 -76.4479 -0.1258 -0.1146 -0.7247

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