GENERAL INFO

Title: 000004277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -693.616822771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.5772 -1.9722 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4875 -105.7317 -99.3632 0.0023 -0.0019 1.2010

JOB |

Energies

Energy Value Units
SCF Done: -693.616794788 Eh
Zero-point correction 0.358174 Eh
Thermal correction to Energy 0.374504 Eh
Thermal correction to Enthalpy 0.375449 Eh
Thermal correction to Gibbs Free Energy 0.312774 Eh
Sum of electronic and zero-point Energies -693.258621 Eh
Sum of electronic and thermal Energies -693.242290 Eh
Sum of electronic and thermal Enthalpies -693.241346 Eh
Sum of electronic and thermal Free Energies -693.304021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.4195 -2.2343 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4875 -105.8901 -99.6284 -0.0006 0.0003 1.8228

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