GENERAL INFO

Title: 000111176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.554074299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 3.8517 2.0649 4.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9817 -109.4662 -117.0523 1.1700 -0.0477 -0.4312

JOB |

Energies

Energy Value Units
SCF Done: -806.554106198 Eh
Zero-point correction 0.351625 Eh
Thermal correction to Energy 0.368820 Eh
Thermal correction to Enthalpy 0.369764 Eh
Thermal correction to Gibbs Free Energy 0.306422 Eh
Sum of electronic and zero-point Energies -806.202482 Eh
Sum of electronic and thermal Energies -806.185286 Eh
Sum of electronic and thermal Enthalpies -806.184342 Eh
Sum of electronic and thermal Free Energies -806.247685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 3.9249 1.9363 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1386 -109.7147 -117.2023 0.7658 -0.5918 -0.9725

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