GENERAL INFO

Title: 000181309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.737401796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1934 4.1205 4.9696 6.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9286 -141.6987 -120.7875 1.2171 9.1749 -0.4621

JOB |

Energies

Energy Value Units
SCF Done: -902.737373981 Eh
Zero-point correction 0.359598 Eh
Thermal correction to Energy 0.381753 Eh
Thermal correction to Enthalpy 0.382697 Eh
Thermal correction to Gibbs Free Energy 0.303921 Eh
Sum of electronic and zero-point Energies -902.377776 Eh
Sum of electronic and thermal Energies -902.355621 Eh
Sum of electronic and thermal Enthalpies -902.354677 Eh
Sum of electronic and thermal Free Energies -902.433453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4204 6.0595 -2.1960 6.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0907 -135.2494 -117.5996 2.5185 13.5968 -7.9791

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