GENERAL INFO

Title: 000040524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -677.538019667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5423 0.3215 1.1407 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7033 -103.1728 -98.7570 2.2815 -1.2071 -1.2046

JOB |

Energies

Energy Value Units
SCF Done: -677.537997391 Eh
Zero-point correction 0.369139 Eh
Thermal correction to Energy 0.384995 Eh
Thermal correction to Enthalpy 0.385939 Eh
Thermal correction to Gibbs Free Energy 0.325828 Eh
Sum of electronic and zero-point Energies -677.168858 Eh
Sum of electronic and thermal Energies -677.153002 Eh
Sum of electronic and thermal Enthalpies -677.152058 Eh
Sum of electronic and thermal Free Energies -677.212169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5385 -0.4459 -1.1034 1.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2970 -103.4624 -98.5389 -2.0535 1.3616 -0.5207

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