GENERAL INFO

Title: 000201061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -752.411061204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1841 -0.7204 1.1593 1.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0175 -109.2736 -112.2362 -2.4656 -2.4665 -0.0460

JOB |

Energies

Energy Value Units
SCF Done: -752.411020827 Eh
Zero-point correction 0.353011 Eh
Thermal correction to Energy 0.371203 Eh
Thermal correction to Enthalpy 0.372147 Eh
Thermal correction to Gibbs Free Energy 0.307703 Eh
Sum of electronic and zero-point Energies -752.058010 Eh
Sum of electronic and thermal Energies -752.039818 Eh
Sum of electronic and thermal Enthalpies -752.038874 Eh
Sum of electronic and thermal Free Energies -752.103318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1829 0.7577 -1.1366 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7511 -109.3039 -112.2805 2.2217 2.5519 0.0081

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