GENERAL INFO

Title: 000126583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -793.870807563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9742 0.5252 0.6316 1.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3350 -116.0246 -124.7336 0.7246 -2.1497 -2.4779

JOB |

Energies

Energy Value Units
SCF Done: -793.870804617 Eh
Zero-point correction 0.418119 Eh
Thermal correction to Energy 0.435475 Eh
Thermal correction to Enthalpy 0.436419 Eh
Thermal correction to Gibbs Free Energy 0.373152 Eh
Sum of electronic and zero-point Energies -793.452686 Eh
Sum of electronic and thermal Energies -793.435330 Eh
Sum of electronic and thermal Enthalpies -793.434386 Eh
Sum of electronic and thermal Free Energies -793.497652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9725 0.5059 0.6499 1.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6919 -115.8841 -124.8968 0.8965 -2.0049 -2.1999

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