GENERAL INFO

Title: 000040215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25801
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: -1020.48166488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9993 -0.9784 1.6438 2.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6224 -135.7740 -143.5098 -8.8367 7.3937 6.6575

JOB |

Energies

Energy Value Units
SCF Done: -1020.48160556 Eh
Zero-point correction 0.444701 Eh
Thermal correction to Energy 0.469140 Eh
Thermal correction to Enthalpy 0.470084 Eh
Thermal correction to Gibbs Free Energy 0.389307 Eh
Sum of electronic and zero-point Energies -1020.036905 Eh
Sum of electronic and thermal Energies -1020.012465 Eh
Sum of electronic and thermal Enthalpies -1020.011521 Eh
Sum of electronic and thermal Free Energies -1020.092299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1109 0.6493 1.6677 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1100 -132.9544 -144.2140 -9.1026 -8.9971 -5.0312

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