GENERAL INFO

Title: 000064532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 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: -945.374819215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6574 -2.9624 -0.1590 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2318 -141.3769 -129.3037 2.7159 1.2258 -1.4006

JOB |

Energies

Energy Value Units
SCF Done: -945.374535118 Eh
Zero-point correction 0.450250 Eh
Thermal correction to Energy 0.468336 Eh
Thermal correction to Enthalpy 0.469280 Eh
Thermal correction to Gibbs Free Energy 0.405056 Eh
Sum of electronic and zero-point Energies -944.924286 Eh
Sum of electronic and thermal Energies -944.906199 Eh
Sum of electronic and thermal Enthalpies -944.905255 Eh
Sum of electronic and thermal Free Energies -944.969479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 -2.6228 1.3995 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3012 -138.1186 -132.8231 -2.0541 2.1396 5.7421

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