GENERAL INFO

Title: 000214122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.337183141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6872 0.4777 0.9151 1.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1194 -130.5323 -136.9431 2.2823 -4.2917 -2.4159

JOB |

Energies

Energy Value Units
SCF Done: -945.337111819 Eh
Zero-point correction 0.442414 Eh
Thermal correction to Energy 0.464729 Eh
Thermal correction to Enthalpy 0.465673 Eh
Thermal correction to Gibbs Free Energy 0.389821 Eh
Sum of electronic and zero-point Energies -944.894697 Eh
Sum of electronic and thermal Energies -944.872383 Eh
Sum of electronic and thermal Enthalpies -944.871439 Eh
Sum of electronic and thermal Free Energies -944.947291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7263 0.3999 0.9221 1.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1354 -130.5282 -136.9347 1.8175 -4.6460 -1.8146

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