GENERAL INFO

Title: 000202733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1018.04568220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5014 -0.3848 -0.3191 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2020 -127.5311 -130.8414 6.8425 2.8553 4.4821

JOB |

Energies

Energy Value Units
SCF Done: -1018.04571879 Eh
Zero-point correction 0.399070 Eh
Thermal correction to Energy 0.423585 Eh
Thermal correction to Enthalpy 0.424530 Eh
Thermal correction to Gibbs Free Energy 0.342051 Eh
Sum of electronic and zero-point Energies -1017.646649 Eh
Sum of electronic and thermal Energies -1017.622133 Eh
Sum of electronic and thermal Enthalpies -1017.621189 Eh
Sum of electronic and thermal Free Energies -1017.703668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4795 -0.3159 -0.5109 2.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9364 -126.6941 -131.6966 6.8806 3.0185 3.8376

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