GENERAL INFO

Title: 000200586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -753.617708634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8922 1.3292 1.5115 2.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9881 -116.2926 -99.6504 -1.2092 5.9506 -0.4313

JOB |

Energies

Energy Value Units
SCF Done: -753.617687774 Eh
Zero-point correction 0.375489 Eh
Thermal correction to Energy 0.394853 Eh
Thermal correction to Enthalpy 0.395797 Eh
Thermal correction to Gibbs Free Energy 0.326562 Eh
Sum of electronic and zero-point Energies -753.242198 Eh
Sum of electronic and thermal Energies -753.222835 Eh
Sum of electronic and thermal Enthalpies -753.221891 Eh
Sum of electronic and thermal Free Energies -753.291126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 0.3469 -1.9130 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8669 -112.6674 -103.6763 3.4856 4.8464 7.1632

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