GENERAL INFO

Title: 000025583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.320953822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4984 2.2571 0.4779 11.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5180 -105.5337 -111.4466 -6.7235 4.7883 3.0085

JOB |

Energies

Energy Value Units
SCF Done: -943.320783972 Eh
Zero-point correction 0.411807 Eh
Thermal correction to Energy 0.433901 Eh
Thermal correction to Enthalpy 0.434845 Eh
Thermal correction to Gibbs Free Energy 0.359423 Eh
Sum of electronic and zero-point Energies -942.908977 Eh
Sum of electronic and thermal Energies -942.886883 Eh
Sum of electronic and thermal Enthalpies -942.885939 Eh
Sum of electronic and thermal Free Energies -942.961361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3445 -5.7773 1.0887 10.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1680 -104.4050 -112.8828 -8.1506 0.6799 2.7453

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