GENERAL INFO

Title: 000173214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -695.977450756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2367 -1.4492 4.2086 4.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6596 -98.1328 -105.3178 6.4067 -16.0971 1.2759

JOB |

Energies

Energy Value Units
SCF Done: -695.977429863 Eh
Zero-point correction 0.396323 Eh
Thermal correction to Energy 0.416831 Eh
Thermal correction to Enthalpy 0.417776 Eh
Thermal correction to Gibbs Free Energy 0.343252 Eh
Sum of electronic and zero-point Energies -695.581107 Eh
Sum of electronic and thermal Energies -695.560599 Eh
Sum of electronic and thermal Enthalpies -695.559654 Eh
Sum of electronic and thermal Free Energies -695.634178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2799 3.9098 2.1218 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2370 -103.8308 -99.9983 15.9278 7.5495 -3.2383

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