GENERAL INFO

Title: 000218993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.518251435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 -1.0012 -2.5954 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9454 -124.4319 -143.0421 -3.5317 -1.7982 2.2138

JOB |

Energies

Energy Value Units
SCF Done: -946.518148688 Eh
Zero-point correction 0.463000 Eh
Thermal correction to Energy 0.486020 Eh
Thermal correction to Enthalpy 0.486964 Eh
Thermal correction to Gibbs Free Energy 0.409744 Eh
Sum of electronic and zero-point Energies -946.055148 Eh
Sum of electronic and thermal Energies -946.032128 Eh
Sum of electronic and thermal Enthalpies -946.031184 Eh
Sum of electronic and thermal Free Energies -946.108405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 -1.3306 -2.3609 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4627 -136.1737 -133.5528 -5.5969 2.5227 -8.3718

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