GENERAL INFO

Title: 000059245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 1 O 4
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: -1097.97121255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1783 0.3578 -0.1771 1.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2399 -130.4953 -137.4381 2.6661 -3.1097 11.0956

JOB |

Energies

Energy Value Units
SCF Done: -1097.97117216 Eh
Zero-point correction 0.492265 Eh
Thermal correction to Energy 0.521077 Eh
Thermal correction to Enthalpy 0.522021 Eh
Thermal correction to Gibbs Free Energy 0.428310 Eh
Sum of electronic and zero-point Energies -1097.478907 Eh
Sum of electronic and thermal Energies -1097.450095 Eh
Sum of electronic and thermal Enthalpies -1097.449151 Eh
Sum of electronic and thermal Free Energies -1097.542862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 0.3206 -0.2660 1.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1487 -126.5936 -141.5931 2.0583 -3.7445 9.0058

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