GENERAL INFO

Title: 000071735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46247
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: -1020.47430743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3748 0.0796 0.3747 1.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5022 -132.4220 -139.9674 0.9228 8.0522 0.7547

JOB |

Energies

Energy Value Units
SCF Done: -1020.47424434 Eh
Zero-point correction 0.446875 Eh
Thermal correction to Energy 0.470144 Eh
Thermal correction to Enthalpy 0.471089 Eh
Thermal correction to Gibbs Free Energy 0.391513 Eh
Sum of electronic and zero-point Energies -1020.027370 Eh
Sum of electronic and thermal Energies -1020.004100 Eh
Sum of electronic and thermal Enthalpies -1020.003156 Eh
Sum of electronic and thermal Free Energies -1020.082731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3725 0.1693 0.3519 1.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2443 -132.5229 -139.7437 0.8716 8.3223 0.0939

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