GENERAL INFO

Title: 000108594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -674.337171661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4014 2.2726 -1.2035 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0918 -66.2145 -93.4704 -5.4521 4.8729 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -674.337175740 Eh
Zero-point correction 0.310559 Eh
Thermal correction to Energy 0.327107 Eh
Thermal correction to Enthalpy 0.328051 Eh
Thermal correction to Gibbs Free Energy 0.264833 Eh
Sum of electronic and zero-point Energies -674.026617 Eh
Sum of electronic and thermal Energies -674.010069 Eh
Sum of electronic and thermal Enthalpies -674.009125 Eh
Sum of electronic and thermal Free Energies -674.072343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7200 1.9841 1.0760 5.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4667 -65.9285 -93.4683 5.6456 4.2311 -0.7112

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