GENERAL INFO

Title: 000152220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.47988199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3652 -1.0252 2.8096 3.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3770 -142.1703 -126.4474 -5.3740 -0.1665 -7.0430

JOB |

Energies

Energy Value Units
SCF Done: -1020.47981110 Eh
Zero-point correction 0.442501 Eh
Thermal correction to Energy 0.467945 Eh
Thermal correction to Enthalpy 0.468889 Eh
Thermal correction to Gibbs Free Energy 0.385594 Eh
Sum of electronic and zero-point Energies -1020.037310 Eh
Sum of electronic and thermal Energies -1020.011866 Eh
Sum of electronic and thermal Enthalpies -1020.010922 Eh
Sum of electronic and thermal Free Energies -1020.094217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 1.1576 -3.6099 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9001 -143.1553 -129.1282 -7.2545 -4.4914 5.6931

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