GENERAL INFO

Title: 000041242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27556
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: -806.548311508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0281 -2.7842 -1.3647 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6743 -122.3149 -110.4101 -1.1872 -1.4549 -4.4880

JOB |

Energies

Energy Value Units
SCF Done: -806.548296338 Eh
Zero-point correction 0.351671 Eh
Thermal correction to Energy 0.368426 Eh
Thermal correction to Enthalpy 0.369370 Eh
Thermal correction to Gibbs Free Energy 0.304551 Eh
Sum of electronic and zero-point Energies -806.196626 Eh
Sum of electronic and thermal Energies -806.179870 Eh
Sum of electronic and thermal Enthalpies -806.178926 Eh
Sum of electronic and thermal Free Energies -806.243746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 2.7581 1.4049 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5181 -122.1583 -110.2980 1.1953 1.7894 -4.4381

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