GENERAL INFO

Title: 000052877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.35177358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 1.8452 0.6117 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9808 -146.7568 -163.2165 -0.0346 4.3613 -2.6276

JOB |

Energies

Energy Value Units
SCF Done: -1058.35179887 Eh
Zero-point correction 0.520195 Eh
Thermal correction to Energy 0.547547 Eh
Thermal correction to Enthalpy 0.548491 Eh
Thermal correction to Gibbs Free Energy 0.460591 Eh
Sum of electronic and zero-point Energies -1057.831604 Eh
Sum of electronic and thermal Energies -1057.804252 Eh
Sum of electronic and thermal Enthalpies -1057.803308 Eh
Sum of electronic and thermal Free Energies -1057.891208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8908 1.7819 -0.7060 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5887 -146.7134 -163.5096 0.0085 4.0790 1.9007

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