GENERAL INFO

Title: 000162297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -637.075991491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5200 -0.9332 -0.9457 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5521 -92.3787 -89.2299 2.6165 -0.7372 -1.2396

JOB |

Energies

Energy Value Units
SCF Done: -637.075938654 Eh
Zero-point correction 0.317741 Eh
Thermal correction to Energy 0.332118 Eh
Thermal correction to Enthalpy 0.333062 Eh
Thermal correction to Gibbs Free Energy 0.277073 Eh
Sum of electronic and zero-point Energies -636.758198 Eh
Sum of electronic and thermal Energies -636.743821 Eh
Sum of electronic and thermal Enthalpies -636.742876 Eh
Sum of electronic and thermal Free Energies -636.798865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 -0.8668 0.9416 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1060 -92.1375 -89.2385 -2.5572 -0.6034 1.2527

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