GENERAL INFO

Title: 000016335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.388670546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2523 0.5559 -0.5741 3.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5284 -98.7192 -103.0448 3.8442 -4.5858 -1.4477

JOB |

Energies

Energy Value Units
SCF Done: -714.388578366 Eh
Zero-point correction 0.349715 Eh
Thermal correction to Energy 0.365841 Eh
Thermal correction to Enthalpy 0.366786 Eh
Thermal correction to Gibbs Free Energy 0.305691 Eh
Sum of electronic and zero-point Energies -714.038863 Eh
Sum of electronic and thermal Energies -714.022737 Eh
Sum of electronic and thermal Enthalpies -714.021793 Eh
Sum of electronic and thermal Free Energies -714.082888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2501 -0.6720 -0.4483 3.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4238 -98.4739 -103.4157 3.5114 4.5121 1.2854

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