GENERAL INFO

Title: 000211006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.581319029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8115 -4.2168 -0.2500 14.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
10.4196 -77.4856 -73.8474 -10.1429 0.8944 -0.2434

JOB |

Energies

Energy Value Units
SCF Done: -578.581317895 Eh
Zero-point correction 0.325672 Eh
Thermal correction to Energy 0.343031 Eh
Thermal correction to Enthalpy 0.343975 Eh
Thermal correction to Gibbs Free Energy 0.278468 Eh
Sum of electronic and zero-point Energies -578.255646 Eh
Sum of electronic and thermal Energies -578.238287 Eh
Sum of electronic and thermal Enthalpies -578.237342 Eh
Sum of electronic and thermal Free Energies -578.302850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3875 3.9630 0.0070 13.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
8.1069 -78.0136 -73.8534 11.1230 -0.0637 0.0025

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