GENERAL INFO

Title: 000191918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114811
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: -827.597555822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1205 1.9639 0.5243 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4292 -101.7209 -118.1953 -5.2013 2.2847 0.0768

JOB |

Energies

Energy Value Units
SCF Done: -827.597560219 Eh
Zero-point correction 0.360326 Eh
Thermal correction to Energy 0.378767 Eh
Thermal correction to Enthalpy 0.379711 Eh
Thermal correction to Gibbs Free Energy 0.313479 Eh
Sum of electronic and zero-point Energies -827.237235 Eh
Sum of electronic and thermal Energies -827.218793 Eh
Sum of electronic and thermal Enthalpies -827.217849 Eh
Sum of electronic and thermal Free Energies -827.284082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 -1.9498 0.5641 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3316 -101.8945 -118.2274 -5.6763 -2.0197 -0.4562

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