GENERAL INFO

Title: 000102629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 1
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: -867.784694940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 -0.9946 -0.6433 1.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1885 -127.0318 -120.0029 1.2241 -3.4078 -3.6610

JOB |

Energies

Energy Value Units
SCF Done: -867.784745327 Eh
Zero-point correction 0.391214 Eh
Thermal correction to Energy 0.412637 Eh
Thermal correction to Enthalpy 0.413581 Eh
Thermal correction to Gibbs Free Energy 0.341450 Eh
Sum of electronic and zero-point Energies -867.393531 Eh
Sum of electronic and thermal Energies -867.372109 Eh
Sum of electronic and thermal Enthalpies -867.371165 Eh
Sum of electronic and thermal Free Energies -867.443295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6816 -0.8668 -0.6416 1.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5541 -126.0022 -120.8678 3.0766 -2.4773 -4.2607

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