GENERAL INFO

Title: 000114644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -520.450349817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8111 0.4733 0.6872 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3263 -71.3170 -71.9885 1.8521 3.1570 1.4312

JOB |

Energies

Energy Value Units
SCF Done: -520.450366713 Eh
Zero-point correction 0.246670 Eh
Thermal correction to Energy 0.261854 Eh
Thermal correction to Enthalpy 0.262798 Eh
Thermal correction to Gibbs Free Energy 0.202593 Eh
Sum of electronic and zero-point Energies -520.203697 Eh
Sum of electronic and thermal Energies -520.188513 Eh
Sum of electronic and thermal Enthalpies -520.187569 Eh
Sum of electronic and thermal Free Energies -520.247773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8365 -0.6018 0.4931 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0160 -70.8051 -72.7866 2.3520 -2.8887 -1.1782

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