GENERAL INFO

Title: 000076303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48900
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: -521.674435578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2813 -0.1409 0.5846 0.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6568 -75.1964 -69.9398 0.1790 1.0615 -0.0846

JOB |

Energies

Energy Value Units
SCF Done: -521.674504090 Eh
Zero-point correction 0.276888 Eh
Thermal correction to Energy 0.289325 Eh
Thermal correction to Enthalpy 0.290270 Eh
Thermal correction to Gibbs Free Energy 0.239542 Eh
Sum of electronic and zero-point Energies -521.397616 Eh
Sum of electronic and thermal Energies -521.385179 Eh
Sum of electronic and thermal Enthalpies -521.384234 Eh
Sum of electronic and thermal Free Energies -521.434962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2868 0.1922 -0.5668 0.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5926 -75.1854 -70.0082 -0.1349 -1.1926 -0.4677

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