GENERAL INFO

Title: 000211070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.636359505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9290 -0.3752 1.1370 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1607 -117.3598 -109.1869 4.2428 -18.3615 -0.5703

JOB |

Energies

Energy Value Units
SCF Done: -827.636338507 Eh
Zero-point correction 0.356290 Eh
Thermal correction to Energy 0.377349 Eh
Thermal correction to Enthalpy 0.378293 Eh
Thermal correction to Gibbs Free Energy 0.303842 Eh
Sum of electronic and zero-point Energies -827.280048 Eh
Sum of electronic and thermal Energies -827.258990 Eh
Sum of electronic and thermal Enthalpies -827.258046 Eh
Sum of electronic and thermal Free Energies -827.332497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9364 0.3575 1.1163 4.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2322 -117.3151 -109.4608 2.8049 18.8043 0.2985

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