GENERAL INFO

Title: 000019324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.587929155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -1.7132 -0.8650 1.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6265 -112.7476 -112.3120 0.4436 -1.3090 -1.7345

JOB |

Energies

Energy Value Units
SCF Done: -827.587955378 Eh
Zero-point correction 0.361117 Eh
Thermal correction to Energy 0.379017 Eh
Thermal correction to Enthalpy 0.379961 Eh
Thermal correction to Gibbs Free Energy 0.314382 Eh
Sum of electronic and zero-point Energies -827.226839 Eh
Sum of electronic and thermal Energies -827.208939 Eh
Sum of electronic and thermal Enthalpies -827.207995 Eh
Sum of electronic and thermal Free Energies -827.273573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5578 1.7968 -0.4634 1.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8597 -112.8846 -111.6173 0.6826 1.0694 1.5521

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