GENERAL INFO

Title: 000180889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 N 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: -798.585965947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3490 -0.8934 0.6444 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0235 -125.1923 -126.8631 -0.1138 1.3536 -1.8526

JOB |

Energies

Energy Value Units
SCF Done: -798.586008980 Eh
Zero-point correction 0.497905 Eh
Thermal correction to Energy 0.521893 Eh
Thermal correction to Enthalpy 0.522838 Eh
Thermal correction to Gibbs Free Energy 0.439773 Eh
Sum of electronic and zero-point Energies -798.088104 Eh
Sum of electronic and thermal Energies -798.064116 Eh
Sum of electronic and thermal Enthalpies -798.063171 Eh
Sum of electronic and thermal Free Energies -798.146236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3526 1.0855 -0.1514 1.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9628 -124.0668 -128.0489 0.7827 -1.1362 -0.3092

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